ChemSpider 2D Image | (3S,4R,4aS,5S,9bR,10R)-4-[(2R,3R)-3-(3,5-Dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-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 | C56H42O12

(3S,4R,4aS,5S,9bR,10R)-4-[(2R,3R)-3-(3,5-Dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-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 FormulaC56H42O12
  • Average mass906.925 Da
  • Monoisotopic mass906.267639 Da
  • ChemSpider ID10138564

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3S,4R,4aS,5S,9bR,10R)-4-[(2R,3R)-3-(3,5-Dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-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-[(2R,3R)-3-(3,5-dihydroxyphenyl)-2,3-dihydro-6-hydroxy-2-(4-hydroxyphenyl)-4-benzofuranyl]-3,4,4a,5,9b,10-hexahydro-3,5,10-tris(4-hydroxyphenyl)-, (3S,4R,4aS,5S,9bR,10R)- [ACD/Index Name]

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: 1.784
Molar Refractivity: 249.5±0.3 cm3
#H bond acceptors: 12
#H bond donors: 10
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 4
ACD/LogP: 7.08
ACD/LogD (pH 5.5): 6.92
ACD/BCF (pH 5.5): 107426.34
ACD/KOC (pH 5.5): 138854.20
ACD/LogD (pH 7.4): 6.92
ACD/BCF (pH 7.4): 106690.85
ACD/KOC (pH 7.4): 137903.56
Polar Surface Area: 221 Å2
Polarizability: 98.9±0.5 10-24cm3
Surface Tension: 86.8±3.0 dyne/cm
Molar Volume: 592.2±3.0 cm3

Click to predict properties on the Chemicalize site


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