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55327-45-2

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Basic Information
CAS No.: 55327-45-2
Name: tetrahydroxyl diphenylethylene-2-o-glucoside
Article Data: 5
Molecular Structure:
Molecular Structure of 55327-45-2 (tetrahydroxyl diphenylethylene-2-o-glucoside)
Formula: C20H22O9
Molecular Weight: 406.389
Synonyms: 2,3,5,4'-Tetrahydroxyl-diphenylethylene-2-O-b-D-glucoside;2,3,5,4'-Tetrahydroxytoluylene-2-b-D-glucoside;2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl β-D-allopyranoside;β-D-Glucopyranoside, 2,4-dihydroxy-6-(2-(4-hydroxyphenyl)ethenyl)phenyl;
Density: 1.593 g/cm3
Boiling Point: 715 °C at 760 mmHg
Flash Point: 386.2 °C
PSA: 160.07000
LogP: 0.15250
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Specification

The β-D-Glucopyranoside,2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethenyl]phenyl, with the CAS registry number 55327-45-2, has the systematic name of 2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl β-D-allopyranoside. And the molecular formula of the chemical is C20H22O9.

The characteristics of β-D-Glucopyranoside,2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethenyl]phenyl are as followings: (1)ACD/LogP: 0.10; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.1; (4)ACD/LogD (pH 7.4): 0.08; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 27.01; (8)ACD/KOC (pH 7.4): 25.64; (9)#H bond acceptors: 9; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 83.07 Å2; (13)Index of Refraction: 1.76; (14)Molar Refractivity: 104.99 cm3; (15)Molar Volume: 255 cm3; (16)Polarizability: 41.62×10-24cm3; (17)Surface Tension: 86.1 dyne/cm; (18)Density: 1.593 g/cm3; (19)Flash Point: 386.2 °C; (20)Enthalpy of Vaporization: 109.72 kJ/mol; (21)Boiling Point: 715 °C at 760 mmHg; (22)Vapour Pressure: 1.86E-21 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O(c1c(O)cc(O)cc1\C=C\c2ccc(O)cc2)[C@@H]3O[C@@H]([C@@H](O)[C@@H](O)[C@H]3O)CO
(2)InChI: InChI=1/C20H22O9/c21-9-15-16(25)17(26)18(27)20(28-15)29-19-11(7-13(23)8-14(19)24)4-1-10-2-5-12(22)6-3-10/h1-8,15-18,20-27H,9H2/b4-1+/t15-,16-,17-,18-,20+/m1/s1
(3)InChIKey: JAYVHSBYKLLDJC-SZGUTATMBZ