ChemSpider 2D Image | (3S,3aS,4S,4aR,5R,9aR)-3-{[4-(3,4-Dichlorophenyl)-1-piperazinyl]methyl}-4-hydroxy-4a,5-dimethyl-3a,4,4a,5,6,7,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one | C25H32Cl2N2O3

(3S,3aS,4S,4aR,5R,9aR)-3-{[4-(3,4-Dichlorophenyl)-1-piperazinyl]methyl}-4-hydroxy-4a,5-dimethyl-3a,4,4a,5,6,7,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one

  • Molecular FormulaC25H32Cl2N2O3
  • Average mass479.439 Da
  • Monoisotopic mass478.178986 Da
  • ChemSpider ID95504309

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(3S,3aS,4S,4aR,5R,9aR)-3-{[4-(3,4-Dichlorophenyl)-1-piperazinyl]methyl}-4-hydroxy-4a,5-dimethyl-3a,4,4a,5,6,7,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one [ACD/IUPAC Name]
(3S,3aS,4S,4aR,5R,9aR)-3-{[4-(3,4-Dichlorophényl)-1-pipérazinyl]méthyl}-4-hydroxy-4a,5-diméthyl-3a,4,4a,5,6,7,9,9a-octahydronaphto[2,3-b]furan-2(3H)-one [French] [ACD/IUPAC Name]
(3S,3aS,4S,4aR,5R,9aR)-3-{[4-(3,4-Dichlorphenyl)-1-piperazinyl]methyl}-4-hydroxy-4a,5-dimethyl-3a,4,4a,5,6,7,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-on [German] [ACD/IUPAC Name]
Naphtho[2,3-b]furan-2(3H)-one, 3-[[4-(3,4-dichlorophenyl)-1-piperazinyl]methyl]-3a,4,4a,5,6,7,9,9a-octahydro-4-hydroxy-4a,5-dimethyl-, (3S,3aS,4S,4aR,5R,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: 656.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 351.1±31.5 °C
Index of Refraction: 1.631
Molar Refractivity: 127.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1509.75
ACD/KOC (pH 5.5): 4889.23
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4157.15
ACD/KOC (pH 7.4): 13462.70
Polar Surface Area: 53 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 58.7±5.0 dyne/cm
Molar Volume: 356.4±5.0 cm3

Click to predict properties on the Chemicalize site


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