ChemSpider 2D Image | (2R,2'R,3R,3'R,4R)-2'-(3,4-Dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3'-diyl bis(3,4,5-trihydroxybenzoate) | C44H34O19

(2R,2'R,3R,3'R,4R)-2'-(3,4-Dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3'-diyl bis(3,4,5-trihydroxybenzoate)

  • Molecular FormulaC44H34O19
  • Average mass866.729 Da
  • Monoisotopic mass866.169434 Da
  • ChemSpider ID103884531

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2R,2'R,3R,3'R,4R)-2'-(3,4-Dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromen-3,3'-diyl-bis(3,4,5-trihydroxybenzoat) [German] [ACD/IUPAC Name]
(2R,2'R,3R,3'R,4R)-2'-(3,4-Dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3'-diyl bis(3,4,5-trihydroxybenzoate) [ACD/IUPAC Name]
252185-32-3 [RN]
Benzoic acid, 3,4,5-trihydroxy-, (2R,2'R,3R,3'R,4R)-2'-(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)[4,8'-bi-2H-1-benzopyran]-3,3'-diyl ester [ACD/Index Name]
Bis(3,4,5-trihydroxybenzoate) de (2R,2'R,3R,3'R,4R)-2'-(3,4-dihydroxyphényl)-5,5',7,7'-tétrahydroxy-2-(4-hydroxyphényl)-3,3',4,4'-tétrahydro-2H,2'H-4,8'-bichromène-3,3'-diyle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.9±0.1 g/cm3
Boiling Point: 1184.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 181.6±3.0 kJ/mol
Flash Point: 360.1±27.8 °C
Index of Refraction: 1.896
Molar Refractivity: 210.2±0.4 cm3
#H bond acceptors: 19
#H bond donors: 13
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 4
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1388.02
ACD/KOC (pH 5.5): 6174.01
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1316.97
ACD/KOC (pH 7.4): 5857.95
Polar Surface Area: 334 Å2
Polarizability: 83.3±0.5 10-24cm3
Surface Tension: 158.6±5.0 dyne/cm
Molar Volume: 453.3±5.0 cm3

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