ChemSpider 2D Image | procyanidin C2 | C45H38O18

procyanidin C2

  • Molecular FormulaC45H38O18
  • Average mass866.772 Da
  • Monoisotopic mass866.205811 Da
  • ChemSpider ID9357147
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(2R,2'R,2''R,3S,3'S,3''S,4S,4'R)-2,2',2''-Tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-2H,2'H,2''H-4,8':4',8''-terchromen-3,3',3'',5,5',5'',7,7',7''-nonol [German] [ACD/IUPAC Name]
(2R,2'R,2''R,3S,3'S,3''S,4S,4'R)-2,2',2''-Tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-2H,2'H,2''H-4,8':4',8''-terchromene-3,3',3'',5,5',5'',7,7',7''-nonol [ACD/IUPAC Name]
(2R,2'R,2''R,3S,3'S,3''S,4S,4'R)-2,2',2''-Tris(3,4-dihydroxyphényl)-3,3',3'',4,4',4''-hexahydro-2H,2'H,2''H-4,8':4',8''-terchromène-3,3',3'',5,5',5'',7,7',7''-nonol [French] [ACD/IUPAC Name]
[4,8':4',8''-Ter-2H-1-benzopyran]-3,3',3'',5,5',5'',7,7',7''-nonol, 2,2',2''-tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-, (2R,2'R,2''R,3S,3'S,3''S,4S,4'R)- [ACD/Index Name]
procyanidin C2
(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
37064-31-6 [RN]
C-(4,8)-C-(4,8)-C
catechin-(4α->8)-catechin-(4α->8)-catechin
Procyanidin trimer C2
  • Miscellaneous
    • Chemical Class:

      A proanthocyanidin consisting of three (+)-catechin trimer joined by two successive (4<stereo>alpha</stereo><arrow>right</arrow>8)-linkages. ChEBI CHEBI:75644

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.826
Molar Refractivity: 217.2±0.3 cm3
#H bond acceptors: 18
#H bond donors: 15
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 0.12
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.38
ACD/KOC (pH 5.5): 100.18
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.32
ACD/KOC (pH 7.4): 98.60
Polar Surface Area: 331 Å2
Polarizability: 86.1±0.5 10-24cm3
Surface Tension: 110.1±3.0 dyne/cm
Molar Volume: 496.1±3.0 cm3

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