ChemSpider 2D Image | (+)-a-Viniferin | C42H30O9


  • Molecular FormulaC42H30O9
  • Average mass678.682 Da
  • Monoisotopic mass678.188965 Da
  • ChemSpider ID170167
  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2R,2aR,7R,7aR,12S,12aS)-2,7,12-Tris(4-hydroxyphenyl)-2,2a,7,7a,12,12a-hexahydrobis[1]benzofuro[3',4':4,5,6;3'',4'':7,8,9]cyclonona[1,2,3-cd][1]benzofuran-4,9,14-triol [ACD/IUPAC Name]
(2R,2aR,7R,7aR,12S,12aS)-2,7,12-Tris(4-hydroxyphenyl)-2,2a,7,7a,12,12a-hexahydrobis[1]benzofuro[3',4':4,5,6;3'',4'':7,8,9]cyclonona[1,2,3-cd][1]benzofuran-4,9,14-triol [German] [ACD/IUPAC Name]
(2R,2aR,7R,7aR,12S,12aS)-2,7,12-Tris(4-hydroxyphényl)-2,2a,7,7a,12,12a-hexahydrobis[1]benzofuro[3',4':4,5,6;3'',4'':7,8,9]cyclonona[1,2,3-cd][1]benzofurane-4,9,14-triol [French] [ACD/IUPAC Name]
62218-13-7 [RN]
Bisbenzofuro[3',4':4,5,6;3'',4'':7,8,9]cyclonona[1,2,3-cd]benzofuran-4,9,14-triol, 2,2a,7,7a,12,12a-hexahydro-2,7,12-tris(4-hydroxyphenyl)-, (2R,2aR,7R,7aR,12S,12aS)- [ACD/Index Name]

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

AIDS106431 [DBID]
AIDS-106431 [DBID]
  • Miscellaneous
    • Chemical Class:

      A nine-membered macrocycle that incorporates three 6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuranyl moieties as part of the cyclic skeleton. It is isolated from <ital>Caragana chamlague</ital> Lamarck and exhibits significant inhibitory effect towards the enzyme acetylcholinesterase (EC ChEBI CHEBI:66359

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.768
Molar Refractivity: 185.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 5.32
ACD/BCF (pH 5.5): 6511.62
ACD/KOC (pH 5.5): 18679.80
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6278.22
ACD/KOC (pH 7.4): 18010.26
Polar Surface Area: 149 Å2
Polarizability: 73.5±0.5 10-24cm3
Surface Tension: 82.3±3.0 dyne/cm
Molar Volume: 447.1±3.0 cm3

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