ChemSpider 2D Image | (3aR,4aS,5S,5aR,6aR)-5-[(3S)-3-Hydroxybutyl]-4a,5a-dimethyl-3-methyleneoctahydro-2H-cyclopropa[f][1]benzofuran-2-one | C16H24O3

(3aR,4aS,5S,5aR,6aR)-5-[(3S)-3-Hydroxybutyl]-4a,5a-dimethyl-3-methyleneoctahydro-2H-cyclopropa[f][1]benzofuran-2-one

  • Molecular FormulaC16H24O3
  • Average mass264.360 Da
  • Monoisotopic mass264.172546 Da
  • ChemSpider ID26381511
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(3aR,4aS,5S,5aR,6aR)-5-[(3S)-3-Hydroxybutyl]-4a,5a-dimethyl-3-methyleneoctahydro-2H-cyclopropa[f][1]benzofuran-2-one [ACD/IUPAC Name]
(3aR,4aS,5S,5aR,6aR)-5-[(3S)-3-Hydroxybutyl]-4a,5a-diméthyl-3-méthylèneoctahydro-2H-cyclopropa[f][1]benzofuran-2-one [French] [ACD/IUPAC Name]
(3aR,4aS,5S,5aR,6aR)-5-[(3S)-3-Hydroxybutyl]-4a,5a-dimethyl-3-methylenoctahydro-2H-cyclopropa[f][1]benzofuran-2-on [German] [ACD/IUPAC Name]
2H-Cyclopropa[f]benzofuran-2-one, octahydro-5-[(3S)-3-hydroxybutyl]-4a,5a-dimethyl-3-methylene-, (3aR,4aS,5S,5aR,6aR)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 400.3±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.3±6.0 kJ/mol
Flash Point: 164.3±14.0 °C
Index of Refraction: 1.532
Molar Refractivity: 72.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 143.87
ACD/KOC (pH 5.5): 1219.79
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 143.87
ACD/KOC (pH 7.4): 1219.79
Polar Surface Area: 47 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 41.0±5.0 dyne/cm
Molar Volume: 235.1±5.0 cm3

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