ChemSpider 2D Image | (3aR,4R,6aR)-4-[(5S)-5-Methoxyheptyl]hexahydro-2(1H)-pentalenone | C16H28O2

(3aR,4R,6aR)-4-[(5S)-5-Methoxyheptyl]hexahydro-2(1H)-pentalenone

  • Molecular FormulaC16H28O2
  • Average mass252.392 Da
  • Monoisotopic mass252.208923 Da
  • ChemSpider ID34993301

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3aR,4R,6aR)-4-[(5S)-5-Methoxyheptyl]hexahydro-2(1H)-pentalenon [German] [ACD/IUPAC Name]
(3aR,4R,6aR)-4-[(5S)-5-Methoxyheptyl]hexahydro-2(1H)-pentalenone [ACD/IUPAC Name]
(3aR,4R,6aR)-4-[(5S)-5-Méthoxyheptyl]hexahydro-2(1H)-pentalénone [French] [ACD/IUPAC Name]
2(1H)-Pentalenone, hexahydro-4-[(5S)-5-methoxyheptyl]-, (3aR,4R,6aR)- [ACD/Index Name]
89672-11-7 [RN]
Cioteronel [INN] [USAN]
UNII-1RTH95874Z

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

Density: 1.0±0.1 g/cm3
Boiling Point: 341.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.6±3.0 kJ/mol
Flash Point: 130.5±13.9 °C
Index of Refraction: 1.474
Molar Refractivity: 73.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 478.85
ACD/KOC (pH 5.5): 2884.63
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 478.85
ACD/KOC (pH 7.4): 2884.63
Polar Surface Area: 26 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 262.8±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement