ChemSpider 2D Image | (1aR,2S,5aR,6aR,9S,9aR,9bS)-9-{[4-(3,4-Dichlorophenyl)-1-piperazinyl]methyl}-2,5a-dimethyloctahydro-2H-oxireno[4,4a]naphtho[2,3-b]furan-8(9H)-one | C25H32Cl2N2O3

(1aR,2S,5aR,6aR,9S,9aR,9bS)-9-{[4-(3,4-Dichlorophenyl)-1-piperazinyl]methyl}-2,5a-dimethyloctahydro-2H-oxireno[4,4a]naphtho[2,3-b]furan-8(9H)-one

  • Molecular FormulaC25H32Cl2N2O3
  • Average mass479.439 Da
  • Monoisotopic mass478.178986 Da
  • ChemSpider ID62458920

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1aR,2S,5aR,6aR,9S,9aR,9bS)-9-{[4-(3,4-Dichlorophenyl)-1-piperazinyl]methyl}-2,5a-dimethyloctahydro-2H-oxireno[4,4a]naphtho[2,3-b]furan-8(9H)-one [ACD/IUPAC Name]
(1aR,2S,5aR,6aR,9S,9aR,9bS)-9-{[4-(3,4-Dichlorophényl)-1-pipérazinyl]méthyl}-2,5a-diméthyloctahydro-2H-oxiréno[4,4a]naphto[2,3-b]furan-8(9H)-one [French] [ACD/IUPAC Name]
(1aR,2S,5aR,6aR,9S,9aR,9bS)-9-{[4-(3,4-Dichlorphenyl)-1-piperazinyl]methyl}-2,5a-dimethyloctahydro-2H-oxireno[4,4a]naphtho[2,3-b]furan-8(9H)-on [German] [ACD/IUPAC Name]
2H-Oxireno[4,4a]naphtho[2,3-b]furan-8(9H)-one, 9-[[4-(3,4-dichlorophenyl)-1-piperazinyl]methyl]octahydro-2,5a-dimethyl-, (1aR,2S,5aR,6aR,9S,9aR,9bS)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 637.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 339.5±31.5 °C
Index of Refraction: 1.628
Molar Refractivity: 125.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 779.88
ACD/KOC (pH 5.5): 3027.30
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2195.65
ACD/KOC (pH 7.4): 8523.01
Polar Surface Area: 45 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 353.6±5.0 cm3

Click to predict properties on the Chemicalize site


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