ChemSpider 2D Image | Vaticanol E | C42H32O9

Vaticanol E

  • Molecular FormulaC42H32O9
  • Average mass680.698 Da
  • Monoisotopic mass680.204651 Da
  • ChemSpider ID10241895

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3S,4S,4aR,5R,9bS,10S)-3-(3,5-Dihydroxyphenyl)-4,5,10-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, 3-(3,5-dihydroxyphenyl)-3,4,4a,5,9b,10-hexahydro-4,5,10-tris(4-hydroxyphenyl)-, (3S,4S,4aR,5R,9bS,10S)- [ACD/Index Name]
Vaticanol E

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): 7310.77
ACD/KOC (pH 5.5): 20293.58
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 7051.86
ACD/KOC (pH 7.4): 19574.87
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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