ChemSpider 2D Image | Proanthocyanidin A | C31H28O12

Proanthocyanidin A

  • Molecular FormulaC31H28O12
  • Average mass592.547 Da
  • Monoisotopic mass592.158081 Da
  • ChemSpider ID7984386

  • 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'-(3,5-Dihydroxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromen-3,3',5,5',7,7'-hexol [German] [ACD/IUPAC Name]
(2R,2'R,3R,3'R,4R)-2'-(3,5-Dihydroxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol [ACD/IUPAC Name]
(2R,2'R,3R,3'R,4R)-2'-(3,5-Dihydroxy-4-méthoxyphényl)-2-(4-hydroxyphényl)-3,3',4,4'-tétrahydro-2H,2'H-4,8'-bichromène-3,3',5,5',7,7'-hexol [French] [ACD/IUPAC Name]
(4,8'-Bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol, 2'-(3,5-dihydroxy-4-methoxyphenyl)-3,3',4,4'-tetrahydro-2-(4-hydroxyphenyl)-, (2R,2'R,3R,3'R,4R)-
[4,8'-Bi-2H-1-benzopyran]-3,3',5,5',7,7'-hexol, 2'-(3,5-dihydroxy-4-methoxyphenyl)-3,3',4,4'-tetrahydro-2-(4-hydroxyphenyl)-, (2R,2'R,3R,3'R,4R)- [ACD/Index Name]
18206-61-6 [RN]
Proanthocyanidin A
(2R,2'R,3R,3'R,4R)-2'-(3,5-Dihydroxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)-[4,8'-bichroman]-3,3',5,5',7,7'-hexaol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL503797/
MFCD12196916 [MDL number]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 856.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.4±3.0 kJ/mol
Flash Point: 471.9±34.3 °C
Index of Refraction: 1.761
Molar Refractivity: 150.2±0.3 cm3
#H bond acceptors: 12
#H bond donors: 9
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 0.28
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.22
ACD/KOC (pH 5.5): 113.58
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 5.16
ACD/KOC (pH 7.4): 112.13
Polar Surface Area: 210 Å2
Polarizability: 59.5±0.5 10-24cm3
Surface Tension: 90.3±3.0 dyne/cm
Molar Volume: 364.7±3.0 cm3

Click to predict properties on the Chemicalize site


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