ChemSpider 2D Image | Methyl (1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-6,7-dioxo-2,3,3a,3b,4,5,6,6a,7,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-e]azulene-1-carboxylate | C21H28O6

Methyl (1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-6,7-dioxo-2,3,3a,3b,4,5,6,6a,7,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-e]azulene-1-carboxylate

  • Molecular FormulaC21H28O6
  • Average mass376.443 Da
  • Monoisotopic mass376.188599 Da
  • ChemSpider ID32697494
  • defined stereocentres - 7 of 8 defined stereocentres


More details:






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

(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-Dihydroxy-9a,11a-diméthyl-6,7-dioxo-2,3,3a,3b,4,5,6,6a,7,9a,9b,10,11,11a-tétradécahydro-1H-indéno[5,4-e]azulène-1-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Indeno[5,4-e]azulene-1-carboxylic acid, 2,3,3a,3b,4,5,6,6a,7,9a,9b,10,11,11a-tetradecahydro-1,10-dihydroxy-9a,11a-dimethyl-6,7-dioxo-, methyl ester, (1R,3aS,3bS,9aR,9bS,10S,11aS)- [ACD/Index Name]
Methyl (1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-6,7-dioxo-2,3,3a,3b,4,5,6,6a,7,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-e]azulene-1-carboxylate [ACD/IUPAC Name]
Methyl-(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-6,7-dioxo-2,3,3a,3b,4,5,6,6a,7,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-e]azulen-1-carboxylat [German] [ACD/IUPAC Name]
Oxisopred [INN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 531.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.8±6.0 kJ/mol
Flash Point: 183.9±23.6 °C
Index of Refraction: 1.573
Molar Refractivity: 95.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.06
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.52
ACD/KOC (pH 5.5): 46.96
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.46
ACD/KOC (pH 7.4): 45.14
Polar Surface Area: 101 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 290.4±3.0 cm3

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