ChemSpider 2D Image | (1aR,1bS,4R,4aS,6R,6aR,7aR,9aR)-4-{[4-(4-Chlorophenyl)-1-piperazinyl]methyl}-6-hydroxy-6a,9a-dimethyldecahydrobisoxireno[5,6:9,10]cyclodeca[1,2-b]furan-3(1bH)-one | C25H33ClN2O5

(1aR,1bS,4R,4aS,6R,6aR,7aR,9aR)-4-{[4-(4-Chlorophenyl)-1-piperazinyl]methyl}-6-hydroxy-6a,9a-dimethyldecahydrobisoxireno[5,6:9,10]cyclodeca[1,2-b]furan-3(1bH)-one

  • Molecular FormulaC25H33ClN2O5
  • Average mass476.993 Da
  • Monoisotopic mass476.207794 Da
  • ChemSpider ID30657573

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1aR,1bS,4R,4aS,6R,6aR,7aR,9aR)-4-{[4-(4-Chlorophenyl)-1-piperazinyl]methyl}-6-hydroxy-6a,9a-dimethyldecahydrobisoxireno[5,6:9,10]cyclodeca[1,2-b]furan-3(1bH)-one [ACD/IUPAC Name]
(1aR,1bS,4R,4aS,6R,6aR,7aR,9aR)-4-{[4-(4-Chlorophényl)-1-pipérazinyl]méthyl}-6-hydroxy-6a,9a-diméthyldécahydrobisoxiréno[5,6:9,10]cyclodéca[1,2-b]furan-3(1bH)-one [French] [ACD/IUPAC Name]
(1aR,1bS,4R,4aS,6R,6aR,7aR,9aR)-4-{[4-(4-Chlorphenyl)-1-piperazinyl]methyl}-6-hydroxy-6a,9a-dimethyldecahydrobisoxireno[5,6:9,10]cyclodeca[1,2-b]furan-3(1bH)-on [German] [ACD/IUPAC Name]
Bisoxireno[5,6:9,10]cyclodeca[1,2-b]furan-3(1bH)-one, 4-[[4-(4-chlorophenyl)-1-piperazinyl]methyl]decahydro-6-hydroxy-6a,9a-dimethyl-, (1aR,1bS,4R,4aS,6R,6aR,7aR,9aR)- [ACD/Index 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: 663.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.5±3.0 kJ/mol
Flash Point: 354.9±31.5 °C
Index of Refraction: 1.591
Molar Refractivity: 122.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 1.76
ACD/KOC (pH 5.5): 34.72
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 7.09
ACD/KOC (pH 7.4): 139.80
Polar Surface Area: 78 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 363.6±3.0 cm3

Click to predict properties on the Chemicalize site


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