ChemSpider 2D Image | procyanidin B1 3-O-gallate | C37H30O16

procyanidin B1 3-O-gallate

  • Molecular FormulaC37H30O16
  • Average mass730.625 Da
  • Monoisotopic mass730.153381 Da
  • ChemSpider ID10290148

  • 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'S,4R)-2,2'-Bis(3,4-dihydroxyphenyl)-3',5,5',7,7'-pentahydroxy-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromen-3-yl 3,4,5-trihydroxybenzoate [ACD/IUPAC Name]
(2R,2'R,3R,3'S,4R)-2,2'-Bis(3,4-dihydroxyphenyl)-3',5,5',7,7'-pentahydroxy-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromen-3-yl-3,4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
3,4,5-Trihydroxybenzoate de (2R,2'R,3R,3'S,4R)-2,2'-bis(3,4-dihydroxyphényl)-3',5,5',7,7'-pentahydroxy-3,3',4,4'-tétrahydro-2H,2'H-4,8'-bichromén-3-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, (2R,2'R,3R,3'S,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-3',5,5',7,7'-pentahydroxy[4,8'-bi-2H-1-benzopyran]-3-yl ester [ACD/Index Name]
procyanidin B1 3-O-gallate
(-)-epicatechin-(4β->8)-(+)-catechin-3-O-gallate
(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
79907-45-2 [RN]
Epicatechin-(4β->;8)-catechin 3-gallate

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

Density: 1.9±0.1 g/cm3
Boiling Point: 1051.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 161.2±3.0 kJ/mol
Flash Point: 332.7±27.8 °C
Index of Refraction: 1.902
Molar Refractivity: 177.5±0.4 cm3
#H bond acceptors: 16
#H bond donors: 12
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 39.82
ACD/KOC (pH 5.5): 486.00
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 37.85
ACD/KOC (pH 7.4): 461.93
Polar Surface Area: 288 Å2
Polarizability: 70.4±0.5 10-24cm3
Surface Tension: 160.4±5.0 dyne/cm
Molar Volume: 380.9±5.0 cm3

Click to predict properties on the Chemicalize site


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