ChemSpider 2D Image | (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-Benzoylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-8-phenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9(2H,8H)-tetrone | C42H36N2O8

(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-Benzoylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-8-phenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9(2H,8H)-tetrone

  • Molecular FormulaC42H36N2O8
  • Average mass696.744 Da
  • Monoisotopic mass696.247192 Da
  • ChemSpider ID5090623

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-Benzoylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-8-phenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-1,3,7,9(2H,8H)-tetron [German] [ACD/IUPAC Name]
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-Benzoylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-8-phenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9(2H,8H)-tetrone [ACD/IUPAC Name]
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-Benzoylphényl)-6-(4-hydroxy-2,6-diméthoxyphényl)-6a-méthyl-8-phényl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9(2H,8H)-tétrone [French] [ACD/IUPAC Name]
Isoindolo[5,6-e]isoindole-1,3,7,9(2H,8H)-tetrone, 2-(4-benzoylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydro-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-8-phenyl-, (3aS,6R,6aS,9aR,10aS,10bR)- [ACD/Index Name]
DAP1_021518

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

Density: 1.4±0.1 g/cm3
Boiling Point: 971.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 146.4±3.0 kJ/mol
Flash Point: 541.2±34.3 °C
Index of Refraction: 1.709
Molar Refractivity: 189.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2070.37
ACD/KOC (pH 5.5): 8226.22
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2040.65
ACD/KOC (pH 7.4): 8108.15
Polar Surface Area: 131 Å2
Polarizability: 74.9±0.5 10-24cm3
Surface Tension: 75.5±5.0 dyne/cm
Molar Volume: 484.3±5.0 cm3

Click to predict properties on the Chemicalize site


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