ChemSpider 2D Image | (3S,4S,4aR,5R,9bR,10S)-4-(3,5-Dihydroxyphenyl)-3,5,10-tris(4-hydroxyphenyl)-3,4,4a,5,9b,10-hexahydro-11-oxabenzo[5,6]cyclohepta[1,2,3,4-jkl]-as-indacene-2,6,8-triol | C42H32O9

(3S,4S,4aR,5R,9bR,10S)-4-(3,5-Dihydroxyphenyl)-3,5,10-tris(4-hydroxyphenyl)-3,4,4a,5,9b,10-hexahydro-11-oxabenzo[5,6]cyclohepta[1,2,3,4-jkl]-as-indacene-2,6,8-triol

  • Molecular FormulaC42H32O9
  • Average mass680.698 Da
  • Monoisotopic mass680.204651 Da
  • ChemSpider ID28424299

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3S,4S,4aR,5R,9bR,10S)-4-(3,5-Dihydroxyphenyl)-3,5,10-tris(4-hydroxyphenyl)-3,4,4a,5,9b,10-hexahydro-11-oxabenzo[5,6]cyclohepta[1,2,3,4-jkl]-as-indacene-2,6,8-triol [ACD/IUPAC Name]
Benz[5,6]azuleno[7,8,1-cde]benzofuran-2,6,8-triol, 4-(3,5-dihydroxyphenyl)-3,4,4a,5,9b,10-hexahydro-3,5,10-tris(4-hydroxyphenyl)-, (3S,4S,4aR,5R,9bR,10S)- [ACD/Index Name]
(1R,2S,3S,9S,10R,17R)-2-(3,5-Dihydroxyphenyl)-3,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol
[625096-18-6] [RN]
625096-18-6 [RN]
MFCD20274787
Viniferol D

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.781
    Molar Refractivity: 187.7±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 8
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 3
    ACD/LogP: 5.53
    ACD/LogD (pH 5.5): 5.39
    ACD/BCF (pH 5.5): 7310.83
    ACD/KOC (pH 5.5): 20293.76
    ACD/LogD (pH 7.4): 5.37
    ACD/BCF (pH 7.4): 7056.16
    ACD/KOC (pH 7.4): 19586.83
    Polar Surface Area: 171 Å2
    Polarizability: 74.4±0.5 10-24cm3
    Surface Tension: 85.8±3.0 dyne/cm
    Molar Volume: 446.9±3.0 cm3

    Click to predict properties on the Chemicalize site


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