ChemSpider 2D Image | (-)-epicatechin-(4alpha->8)-(-)-epicatechin-3'-O-gallate | C37H30O16

(-)-epicatechin-(4α->8)-(-)-epicatechin-3'-O-gallate

  • Molecular FormulaC37H30O16
  • Average mass730.625 Da
  • Monoisotopic mass730.153381 Da
  • ChemSpider ID8780342

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(-)-epicatechin-(4α->8)-(-)-epicatechin-3'-O-gallate
(2R,2'R,3R,3'R,4S)-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'R,4S)-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'R,4S)-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'R,4S)-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]
missing
  • Miscellaneous

    • Chemical Class:

      A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'<stereo>R</stereo>)-hydroxy group of (<minus/>)-epicatechin-(4<stereo>alpha</stereo><arrow>right</arrow> 8)-(<minus/>)-epicatechin. ChEBI CHEBI:75660
      A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'R)-hydroxy group of (-)-epicatechin-(4alpha->8)-(-)-epicatechin. ChEBI CHEBI:75660
      A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'R)-hydroxy group of (-)-epicatechin-(4alpharight; 8)-(-)-epicatechin. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75660

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: 2.48
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.22
ACD/KOC (pH 5.5): 498.10
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 39.18
ACD/KOC (pH 7.4): 473.53
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

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