ChemSpider 2D Image | (1aS,4Z,6S,7aR,8S,10aR,10bS)-8-{[4-(2-Fluorophenyl)-1-piperazinyl]methyl}-6-hydroxy-1a,5-dimethyl-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one | C25H33FN2O4

(1aS,4Z,6S,7aR,8S,10aR,10bS)-8-{[4-(2-Fluorophenyl)-1-piperazinyl]methyl}-6-hydroxy-1a,5-dimethyl-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one

  • Molecular FormulaC25H33FN2O4
  • Average mass444.539 Da
  • Monoisotopic mass444.242432 Da
  • ChemSpider ID30657475

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1aS,4Z,6S,7aR,8S,10aR,10bS)-8-{[4-(2-Fluorophenyl)-1-piperazinyl]methyl}-6-hydroxy-1a,5-dimethyl-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one [ACD/IUPAC Name]
(1aS,4Z,6S,7aR,8S,10aR,10bS)-8-{[4-(2-Fluorophényl)-1-pipérazinyl]méthyl}-6-hydroxy-1a,5-diméthyl-2,3,6,7,7a,8,10a,10b-octahydrooxiréno[9,10]cyclodéca[1,2-b]furan-9(1aH)-one [French] [ACD/IUPAC Name]
(1aS,4Z,6S,7aR,8S,10aR,10bS)-8-{[4-(2-Fluorphenyl)-1-piperazinyl]methyl}-6-hydroxy-1a,5-dimethyl-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-on [German] [ACD/IUPAC Name]
Oxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one, 8-[[4-(2-fluorophenyl)-1-piperazinyl]methyl]-2,3,6,7,7a,8,10a,10b-octahydro-6-hydroxy-1a,5-dimethyl-, (1aS,4Z,6S,7aR,8S,10aR,10bS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 611.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.5±3.0 kJ/mol
Flash Point: 323.7±31.5 °C
Index of Refraction: 1.564
Molar Refractivity: 118.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 10.04
ACD/KOC (pH 5.5): 111.34
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 52.86
ACD/KOC (pH 7.4): 586.25
Polar Surface Area: 66 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 362.6±3.0 cm3

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