Name: 2-(3,4-Dihydroxyphenyl)ethyl 3-O,6-O-bis(α-L-rhamnopyranosyl)-4-O-[(E)-3-(3,4-dihydroxyphenyl)propenoyl]-β-D-glucopyranoside
SKU: 94079-81-9

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Basic Information

Molecular Structure:
CAS No.:	94079-81-9
Name:	2-(3,4-Dihydroxyphenyl)ethyl 3-O,6-O-bis(α-L-rhamnopyranosyl)-4-O-[(E)-3-(3,4-dihydroxyphenyl)propenoyl]-β-D-glucopyranoside

Formula:	C₃₅H₄₆O₁₉
Molecular Weight:	770.739
Synonyms:	[6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyl-oxan-2-yl)oxy-2-[(3,4,5-trihydroxy-6-methyl-oxan-2-yl)oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;a-D-Glucopyranoside,2-(3,4-dihydroxyphenyl)- ethyl O-6-deoxy-R-L-mannopyranosyl- (1f3)-O-[6-deoxy-R-L-mannopyranosyl- (1f6)]-,4-[3-(3,4-dihydroxyphenyl)-2- propenoate];
Density:	1.62g/cm³
Boiling Point:	1023.2 °C at 760 mmHg
Flash Point:	316.2 °C
PSA:	304.21000
LogP:	-2.16410

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Specification

The Poliumoside, with CAS registry number 94079-81-9, has the systematic name of 2-(3,4-dihydroxyphenyl)ethyl 6-deoxyhexopyranosyl-(1->3)-[6-deoxyhexopyranosyl-(1->6)]-4-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]hexopyranoside. And the chemical formula of this chemical is C₃₅H₄₆O₁₉.

Physical properties of Poliumoside: (1)ACD/LogP: 2.63; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 2.63; (4)ACD/LogD (pH 7.4): 2.62; (5)ACD/BCF (pH 5.5): 58.41; (6)ACD/BCF (pH 7.4): 57.72; (7)ACD/KOC (pH 5.5): 639.42; (8)ACD/KOC (pH 7.4): 631.79; (9)#H bond acceptors: 19; (10)#H bond donors: 11; (11)#Freely Rotating Bonds: 24; (12)Polar Surface Area: 183.21 Å²; (13)Index of Refraction: 1.685; (14)Molar Refractivity: 180.58 cm³; (15)Molar Volume: 474.9 cm³; (16)Polarizability: 71.59×10^-24cm³; (17)Surface Tension: 98.1 dyne/cm; (18)Density: 1.62 g/cm³; (19)Flash Point: 316.2 °C; (20)Enthalpy of Vaporization: 156.59 kJ/mol; (21)Boiling Point: 1023.2 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC3C(OC(OCCc1ccc(O)c(O)c1)C(O)C3OC2OC(C)C(O)C(O)C2O)COC4OC(C)C(O)C(O)C4O)\C=C\c5ccc(O)c(O)c5
(2)InChI: InChI=1/C35H46O19/c1-14-24(41)26(43)28(45)33(50-14)49-13-22-31(53-23(40)8-5-16-3-6-18(36)20(38)11-16)32(54-35-29(46)27(44)25(42)15(2)51-35)30(47)34(52-22)48-10-9-17-4-7-19(37)21(39)12-17/h3-8,11-12,14-15,22,24-39,41-47H,9-10,13H2,1-2H3/b8-5+
(3)InChIKey: YMWRMAOPKNYHMZ-VMPITWQZBT
(4)Std. InChI: InChI=1S/C35H46O19/c1-14-24(41)26(43)28(45)33(50-14)49-13-22-31(53-23(40)8-5-16-3-6-18(36)20(38)11-16)32(54-35-29(46)27(44)25(42)15(2)51-35)30(47)34(52-22)48-10-9-17-4-7-19(37)21(39)12-17/h3-8,11-12,14-15,22,24-39,41-47H,9-10,13H2,1-2H3/b8-5+
(5)Std. InChIKey: YMWRMAOPKNYHMZ-VMPITWQZSA-N