ChemSpider 2D Image | (-)-epicatechin-(4beta->8)-(+)-gallocatechin | C30H26O13

(-)-epicatechin-(4β->8)-(+)-gallocatechin

  • Molecular FormulaC30H26O13
  • Average mass594.520 Da
  • Monoisotopic mass594.137329 Da
  • ChemSpider ID10392152

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(-)-epicatechin-(4β->8)-(+)-gallocatechin
(2R,2'R,3R,3'S,4R)-2-(3,4-Dihydroxyphenyl)-2'-(3,4,5-trihydroxyphenyl)-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'S,4R)-2-(3,4-Dihydroxyphenyl)-2'-(3,4,5-trihydroxyphenyl)-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'S,4R)-2-(3,4-Dihydroxyphényl)-2'-(3,4,5-trihydroxyphényl)-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-(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2'-(3,4,5-trihydroxyphenyl)-, (2R,2'R,3R,3'S,4R)- [ACD/Index Name]
missing
  • Miscellaneous

    • Chemical Class:

      A proanthocyanidin consisting of (-)-epicatechin and (+)-gallocatechin units joined by a (4beta->8)-linkage. ChEBI CHEBI:75672
      A proanthocyanidin consisting of (-)-epicatechin and (+)-gallocatechin units joined by a (4betaright8)-linkage. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75672
      A proanthocyanidin consisting of (<minus/>)-epicatechin and (+)-gallocatechin units joined by a (4<stereo>beta</stereo><arrow>right</arrow>8)-linkage. ChEBI CHEBI:75672

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

Density: 1.8±0.1 g/cm3
Boiling Point: 909.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.4±3.0 kJ/mol
Flash Point: 503.5±34.3 °C
Index of Refraction: 1.822
Molar Refractivity: 147.3±0.3 cm3
#H bond acceptors: 13
#H bond donors: 11
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: -0.28
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.57
ACD/KOC (pH 5.5): 47.92
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.54
ACD/KOC (pH 7.4): 47.29
Polar Surface Area: 241 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 111.8±3.0 dyne/cm
Molar Volume: 337.6±3.0 cm3

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