ChemSpider 2D Image | (3aR,4S,6aS,8S,9S,9aR,9bS)-8-Chloro-6a,9-dihydroxy-6,9-dimethyl-3-methylene-2-oxo-2,3,3a,4,6a,7,8,9,9a,9b-decahydro-1H-cyclopenta[e]azulen-4-yl acetate | C18H23ClO5

(3aR,4S,6aS,8S,9S,9aR,9bS)-8-Chloro-6a,9-dihydroxy-6,9-dimethyl-3-methylene-2-oxo-2,3,3a,4,6a,7,8,9,9a,9b-decahydro-1H-cyclopenta[e]azulen-4-yl acetate

  • Molecular FormulaC18H23ClO5
  • Average mass354.825 Da
  • Monoisotopic mass354.123413 Da
  • ChemSpider ID28282280

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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(3aR,4S,6aS,8S,9S,9aR,9bS)-8-Chlor-6a,9-dihydroxy-6,9-dimethyl-3-methylen-2-oxo-2,3,3a,4,6a,7,8,9,9a,9b-decahydro-1H-cyclopenta[e]azulen-4-yl-acetat [German] [ACD/IUPAC Name]
(3aR,4S,6aS,8S,9S,9aR,9bS)-8-Chloro-6a,9-dihydroxy-6,9-dimethyl-3-methylene-2-oxo-2,3,3a,4,6a,7,8,9,9a,9b-decahydro-1H-cyclopenta[e]azulen-4-yl acetate [ACD/IUPAC Name]
2H-Cyclopent[e]azulen-2-one, 4-(acetyloxy)-8-chloro-1,3,3a,4,6a,7,8,9,9a,9b-decahydro-6a,9-dihydroxy-6,9-dimethyl-3-methylene-, (3aR,4S,6aS,8S,9S,9aR,9bS)- [ACD/Index Name]
Acétate de (3aR,4S,6aS,8S,9S,9aR,9bS)-8-chloro-6a,9-dihydroxy-6,9-diméthyl-3-méthylène-2-oxo-2,3,3a,4,6a,7,8,9,9a,9b-décahydro-1H-cyclopenta[e]azulén-4-yle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 518.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.0±6.0 kJ/mol
Flash Point: 267.1±30.1 °C
Index of Refraction: 1.575
Molar Refractivity: 88.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.83
ACD/KOC (pH 5.5): 137.69
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.83
ACD/KOC (pH 7.4): 137.69
Polar Surface Area: 84 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 267.0±5.0 cm3

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