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81760-48-7

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Basic Information
CAS No.: 81760-48-7
Name: CAFESTOL ACETATE
Molecular Structure:
Molecular Structure of 81760-48-7 (CAFESTOL ACETATE)
Formula: C22H30O4
Molecular Weight: 358.4712
Synonyms: 5a,8-Methano-5aH-cyclohepta[5,6]naphtho[2,1-b]furan-7-methanol,3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-7-hydroxy-10b-methyl-, a-acetate,(3bS,5aS,7R,8R,10aR,10bS)- (9CI);5a,8-Methano-5aH-cyclohepta[5,6]naphtho[2,1-b]furan-7-methanol,3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-7-hydroxy-10b-methyl-, a-acetate,[3bS-(3ba,5ab,7b,8b,10aa,10bb)]-;Cafestol 17-acetate;Cafestol acetate;
Density: 1.21 g/cm3
Melting Point: 163～165℃
Boiling Point: 474.6 °C at 760 mmHg
Flash Point: 240.8 °C
PSA: 59.67000
LogP: 4.21010
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Specification

The Cafestol acetate, with the CAS registry number 81760-48-7, has the systematic name of [(5aS,7R,8R,10bR)-7-hydroxy-10b-methyl-3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-5a,8-methanocyclohepta[5,6]naphtho[2,1-b]furan-7-yl]methyl acetate. It belongs to the following product categories: Phase II Enzyme Inducers; Phase II Enzyme InducersCancer Research; Cancer Research; Chemopreventive Agents; Multidrug Resistance. And the molecular formula of the chemical is C22H30O4. What's more, it should be stored at 2-8°C.

The characteristics of Cafestol acetate (9CI) are as followings: (1)ACD/LogP: 4.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.88; (4)ACD/LogD (pH 7.4): 4.88; (5)ACD/BCF (pH 5.5): 3023.57; (6)ACD/BCF (pH 7.4): 3023.57; (7)ACD/KOC (pH 5.5): 10788.27; (8)ACD/KOC (pH 7.4): 10788.27; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 48.67 Å2; (13)Index of Refraction: 1.578; (14)Molar Refractivity: 97.76 cm3; (15)Molar Volume: 294.4 cm3; (16)Polarizability: 38.75×10-24cm3; (17)Surface Tension: 50.6 dyne/cm; (18)Density: 1.21 g/cm3; (19)Flash Point: 240.8 °C; (20)Enthalpy of Vaporization: 77.73 kJ/mol; (21)Boiling Point: 474.6 °C at 760 mmHg; (22)Vapour Pressure: 8.21E-10 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC[C@@]5(O)C[C@@]43C([C@@]2(C(c1ccoc1CC2)CC3)C)CC[C@@H]5C4)C
(2)InChI: InChI=1/C22H30O4/c1-14(23)26-13-22(24)12-21-9-5-17-16-7-10-25-18(16)6-8-20(17,2)19(21)4-3-15(22)11-21/h7,10,15,17,19,24H,3-6,8-9,11-13H2,1-2H3/t15-,17?,19?,20+,21+,22+/m1/s1
(3)InChIKey: PTGGVIKFNQSFBY-WAKDWFRPBB