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[ CAS No. 104777-68-6 ] {[proInfo.proName]}

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Chemical Structure| 104777-68-6
Chemical Structure| 104777-68-6
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Quality Control of [ 104777-68-6 ]

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Product Details of [ 104777-68-6 ]

CAS No. :104777-68-6 MDL No. :MFCD20527298
Formula : C29H36O16 Boiling Point : -
Linear Structure Formula :- InChI Key :KFEFLPDKISUVNR-QJEHNBJNSA-N
M.W : 640.59 Pubchem ID :5281788
Synonyms :
Y0160;C10485
Chemical Name :(E)-(2R,3R,4R,5R,6R)-6-(3,4-Dihydroxyphenethoxy)-5-hydroxy-2-(hydroxymethyl)-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl 3-(3,4-dihydroxyphenyl)acrylate

Calculated chemistry of [ 104777-68-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 45
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.48
Num. rotatable bonds : 12
Num. H-bond acceptors : 16.0
Num. H-bond donors : 10.0
Molar Refractivity : 149.58
TPSA : 265.52 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -10.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.31
Log Po/w (XLOGP3) : -1.0
Log Po/w (WLOGP) : -2.15
Log Po/w (MLOGP) : -3.11
Log Po/w (SILICOS-IT) : -1.74
Consensus Log Po/w : -1.34

Druglikeness

Lipinski : 3.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 4.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -2.59
Solubility : 1.66 mg/ml ; 0.00259 mol/l
Class : Soluble
Log S (Ali) : -4.09
Solubility : 0.0521 mg/ml ; 0.0000814 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : 0.36
Solubility : 1470.0 mg/ml ; 2.3 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 6.41

Safety of [ 104777-68-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 104777-68-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 104777-68-6 ]

[ 104777-68-6 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 104777-68-6 ]
  • [ 2280-44-6 ]
  • 2
  • [ 104777-68-6 ]
  • [ 331-39-5 ]
  • 3
  • 3,4-dihydroxy-β-phenethyl-O-β-D-glucopyranosyl-(1->3)-O-α-rhamnopyranosyl-(1->6)-4-caffeoyl-β-D-glucopyranoside [ No CAS ]
  • [ 104777-68-6 ]
  • [ 84744-28-5 ]
  • [ 79916-77-1 ]
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Technical Information

• 1,4-Addition of an Amine to a Conjugated Enone • 1,4-Addition of an Amine to a Conjugated Enone • 1,4-Additions of Organometallic Reagents • Acetal Formation • Acid-Catalyzed Equilibration of Alkenes • Acid-Catalyzed Rearrangement of Alkenes • Acidity of Phenols • Acyl Group Substitution • Add Hydrogen Cyanide to Aldehydes and Ketones to Produce Alcohols • Addition of a Hydrogen Halide to an Internal Alkyne • Addition of Hydrogen Halides Forms Geminal Dihaloalkanes • Addition of Radicals to Alkenes • Alcohol Syntheses from Aldehydes, Ketones and Organometallics • Alcohols are Weakly Basic • Alcohols as Acids • Alcohols Convert Acyl Chlorides into Esters • Alcohols from Haloalkanes by Acetate Substitution-Hydrolysis • Alcohols React with PX3 • Alcoholysis of Anhydrides • Aldehydes and Ketones Form Hemiacetals Reversibly • Aldol Addition • Aldol Condensation • Alkene Hydration • Alkene Hydration • Alkenes React with Ozone to Produce Carbonyl Compounds • Alkylation of Enolate Ions • Allylic Deprotonation • Allylic Halides Undergo SN1 Reactions • Allylic Substitution • Amines Convert Esters into Amides • Appel Reaction • Base-Catalyzed Hydration of α,β -Unsaturated Aldehydes and Ketones • Baylis-Hillman Reaction • Bouveault-Blanc Reduction • Brown Hydroboration • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Carbene Addition to Double Bonds • Carboxylic Acids React with Alcohols to Form Esters • Catalytic Hydrogenation • Catalytic Hydrogenation of Alkenes • Chan-Lam Coupling Reaction • Chloroalkane Synthesis with SOCI2 • Chromium Reagents for Alcohol Oxidation • Chugaev Reaction • Claisen Condensations Produce β-Dicarbonyl Compounds • Claisen Condensations Produce β-Dicarbonyl Compounds • Complex Metal Hydride Reductions • Conjugate Additions of p-Benzoquinones • Conjugated Enone Takes Part in 1,4-Additions • Convert Esters into Aldehydes Using a Milder Reducing Agent • Convert Haloalkanes into Alcohols by SN2 • Corey-Kim Oxidation • Decarboxylation of 3-Ketoacids Yields Ketones • Decomposition of Arenediazonium Salts to Give Phenols • Decomposition of Lithium Aluminum Hydride by Protic Solvents • Deprotection of Cbz-Amino Acids • Deprotonation of a Carbonyl Compound at the α -Carbon • Dess-Martin Oxidation • Diazo Coupling • Dimerization, Oligomerization of Alkenes • Dissolving-Metal Reduction of an Alkyne • Electrocyclic Reactions • Electrophilic Addition of Halogen to Alkynes • Electrophilic Addition of HX to Alkenes • Electrophilic Substitution of the Phenol Aromatic Ring • Elimination from Dihaloalkanes to Give Haloalkenes • Enamine Formation • Enamines Can Be Used to Prepare Alkylated Aldehydes • Enol-Keto Equilibration • Epoxidation • Epoxidation by Peroxycarboxylic Acids • Ester Cleavage • Ester Hydrolysis • Esters Are Reduced by LiAlH4 to Give Alcohols • Esters Hydrolyze to Carboxylic Acids and Alcohols • Ether Synthesis by Oxymercuration-Demercuration • Ether Synthesis by Oxymercuration-Demercuration • Etherification Reaction of Phenolic Hydroxyl Group • Ethers Synthesis from Alcohols with Strong Acids • Exclusive 1,4-Addition of a Lithium Organocuprate • Friedel-Crafts Alkylation Using Alkenes • Friedel-Crafts Alkylations of Benzene Using Alkenes • Friedel-Crafts Alkylations Using Alcohols • Geminal Diols and Acetals Can Be Hydrolyzed to Carbonyl Compounds • Grignard Reagents Transform Esters into Alcohols • Grignard Reagents Transform Esters into Alcohols • Haloalcohol Formation from an Alkene Through Electrophilic Addition • Halogen and Alcohols Add to Alkenes by Electrophilic Attack • Halogen and Alcohols Add to Alkenes by Electrophilic Attack • Halogenation • Halogenation of Alkenes • Halogenation of Phenols • Halogenation-double Dehydrohalogenation • Hantzsch Pyridine Synthesis • Heck Reaction • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hemiaminal Formation from Amines and Aldehydes or Ketones • HIO4 Oxidatively Degrades Vicinal Diols to Give Carbonyl Derivatives • Hydration of the Carbonyl Group • Hydride Reductions • Hydride Reductions of Aldehydes and Ketones to Alcohols • Hydride Reductions of Aldehydes and Ketones to Alcohols • Hydroboration-Oxidation • Hydroboration-Oxidation • Hydrogen Bromide Add to Alkenes in Anti-Markovnikov Fashion • Hydrogenation • Hydrogenation by Palladium on Carbon Gives the Saturated Carbonyl Compound • Hydrogenation with Lindlar Catalyst • Hydrogenation with Lindlar Catalyst • Hydrolysis of Haloalkanes • Hydroxylation • Isomerization of β, γ -Unsaturated Carbonyl Compounds • Jones Oxidation • Ketones Undergo Mixed Claisen Reactions to Form β-Dicarbonyl Compounds • Kolbe-Schmitt Reaction • Lithium Organocuprate may Add to the α ,β -Unsaturated Carbonyl Function in 1,4-Fashion • Martin's Sulfurane Dehydrating Reagent • Michael Addition • Mitsunobu Reaction • Moffatt Oxidation • Nomenclature of Ethers • Osmium Tetroxide Reacts with Alkenes to Give Vicinal Diols • Osmium TetroxideReacts with Alkenes to Give Vicinal Diols • Oxidation of Alcohols by DMSO • Oxidation of Alcohols to Carbonyl Compounds • Oxidation of Phenols • Oxidative Cleavage of Double Bonds • Oxymercuration-Demercuration • Oxymercuration-Demercuration • Paternò-Büchi Reaction • Pauson-Khand Cyclopentenone Synthesis • Pechmann Coumarin Synthesis • Polymerization of Alkenes • Preparation of Alcohols • Preparation of Aldehydes and Ketones • Preparation of Alkenes • Preparation of Alkenes by Dehydration of Alcohols • Preparation of Alkenes by Dehydration of Alcohols • Preparation of Alkoxides with Alkyllithium • Preparation of Amines • Preparation of Ethers • Primary Ether Cleavage with Strong Nucleophilic Acids • Prins Reaction • Radical Addition of a Thiol to an Alkene • Radical Addition of HBr to Terminal Alkynes • Radical Addition of HBr to Terminal Alkynes • Radical Allylic Substitution • Reactions of Alcohols • Reactions of Alkenes • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Ethers • Reactions with Organometallic Reagents • Reduction of an Ester to an Alcohol • Reduction of an Ester to an Aldehyde • Reduction of Carboxylic Acids by LiAlH4 • Reduction of Carboxylic Acids by Lithium Aluminum Hydride • Reduction of Carboxylic Acids by Lithium Aluminum Hydride • Reductive Amination • Reimer-Tiemann Reaction • Ring Opening of an Oxacyclopropane by Lithium Aluminum Hydride • Ring Opening of Oxacyclopropane • Ritter Reaction • Sharpless Asymmetric Amino Hydroxylation • Sharpless Asymmetric Dihydroxylation • Sharpless Olefin Synthesis • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Vilsmeier Reagent • Swern Oxidation • Synthesis of Alcohols from Tertiary Ethers • Synthesis of an Alkyl Sulfonate • The Claisen Rearrangement • The Cycloaddition of Dienes to Alkenes Gives Cyclohexenes • The Heck Reaction • The Nucleophilic Opening of Oxacyclopropanes • The Wittig Reaction • Thiazolium Salt Catalysis in Aldehyde Coupling • Thiazolium Salts Catalyze Aldehyde Coupling • Thiazolium Salts Catalyze Aldehyde Coupling • Transesterification • Use 1,3-dithiane to Prepare of α-Hydroxyketones • Vicinal Anti Dihydroxylation of Alkenes • Wacker Oxidation • Williamson Ether Syntheses • Woodward Cis-Dihydroxylation
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; ;