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[ CAS No. 15356-74-8 ] {[proInfo.proName]}

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Chemical Structure| 15356-74-8
Chemical Structure| 15356-74-8
Structure of 15356-74-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 15356-74-8 ]

CAS No. :15356-74-8 MDL No. :
Formula : C11H16O2 Boiling Point : -
Linear Structure Formula :- InChI Key :IMKHDCBNRDRUEB-UHFFFAOYSA-N
M.W : 180.24 Pubchem ID :27209
Synonyms :

Calculated chemistry of [ 15356-74-8 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.73
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.35
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 2.16
Log Po/w (WLOGP) : 2.44
Log Po/w (MLOGP) : 2.37
Log Po/w (SILICOS-IT) : 2.77
Consensus Log Po/w : 2.41

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.32
Solubility : 0.866 mg/ml ; 0.0048 mol/l
Class : Soluble
Log S (Ali) : -2.34
Solubility : 0.815 mg/ml ; 0.00452 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.62
Solubility : 0.436 mg/ml ; 0.00242 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.21

Safety of [ 15356-74-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 15356-74-8 ]

* 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 [ 15356-74-8 ]

[ 15356-74-8 ] Synthesis Path-Downstream   1~35

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  • 10
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  • 16
  • (+/-)-7-iodo-4,4,7a-trimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one [ No CAS ]
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  • [ 19432-07-6 ]
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  • 18
  • (+/-)-3a-hydroxy-7-iodo-4,4,7a-trimethyl-hexahydro-1-benzofuran-2(3H)-one [ No CAS ]
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  • 22
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  • 1-ethynyl-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptane [ No CAS ]
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  • 33
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  • 35
  • [ 22273-92-3 ]
  • [ 15356-74-8 ]
YieldReaction ConditionsOperation in experiment
220 mg With chromium(VI) oxide;Acidic conditions; DA was synthesized by protocol followed by previous report of Schihiko et al. [32]. In brief, 1 mol of beta-Ionone (Alfa Aesar, 96%) and 2 mol of m-chloroperoxybenzoic acid (SRL, pure 55-75%) were dissolved in 10 ml of dichloromethane (DCM). The mixture was maintained at 2-5 C for 24 h with continuous stirring (Scheme 1).The product was purified by adding sodium thiosulfate to remove excess of acid. The product was subsequently subjected to alkaline hydrolysis to obtain benzofuranol which was further oxidized with chromic anhydride to a substance that was purified by flash chromatography (CH2Cl2/MeOH 15:1) yielded DA (220 mg, 85%) as a waxy solid. The products obtained were characterized by spectroscopic methods such as FTIR, 1H NMR, 13C NMR and elemental analysis and have been matched by previously reported samples [26]. 1H NMR(500 MHz, DMSO-d6), delta 5.75 (s, 1H, CH, alkenes), 1.65 (m, 2H, CH2),1.50 (s, 3H, CH3), 1.37 (m, 1H, CH2), 1.35 (m, 1H, CH2), 1.22 (s, 3H,CH3), and 1.18 (s, 3H, CH3). 13C NMR (500 MHz, DMSO-d6), delta 19.5,23.3, 23.2, 29.6, 37.3, 40.6, 41.4, 86.6, 112.3, 172.0, and 182.8. Anal.Calcd for C35H54O5: C, 75.77; H, 9.81; O, 14.42. Found: C, 75.71; H,9.90; O, 14.41
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