ChemSpider 2D Image | 7-[(1R,3aR,5S,7aS)-5-(2-Methyl-2-hexanyl)-2-oxooctahydro-1H-inden-1-yl]heptanoic acid | C23H40O3

7-[(1R,3aR,5S,7aS)-5-(2-Methyl-2-hexanyl)-2-oxooctahydro-1H-inden-1-yl]heptanoic acid

  • Molecular FormulaC23H40O3
  • Average mass364.562 Da
  • Monoisotopic mass364.297760 Da
  • ChemSpider ID21467790

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1H-Indene-1-heptanoic acid, 5-(1,1-dimethylpentyl)octahydro-2-oxo-, (1R,3aR,5S,7aS)- [ACD/Index Name]
7-[(1R,3aR,5S,7aS)-5-(2-Methyl-2-hexanyl)-2-oxooctahydro-1H-inden-1-yl]heptanoic acid [ACD/IUPAC Name]
7-[(1R,3aR,5S,7aS)-5-(2-Methyl-2-hexanyl)-2-oxooctahydro-1H-inden-1-yl]heptansäure [German] [ACD/IUPAC Name]
Acide 7-[(1R,3aR,5S,7aS)-5-(2-méthyl-2-hexanyl)-2-oxooctahydro-1H-indén-1-yl]heptanoïque [French] [ACD/IUPAC Name]
Lubiprostone [Wiki]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 497.3±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 83.8±6.0 kJ/mol
Flash Point: 268.7±17.7 °C
Index of Refraction: 1.487
Molar Refractivity: 105.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.64
ACD/LogD (pH 5.5): 5.47
ACD/BCF (pH 5.5): 5398.26
ACD/KOC (pH 5.5): 9673.53
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 86.51
ACD/KOC (pH 7.4): 155.02
Polar Surface Area: 54 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 367.7±3.0 cm3

Click to predict properties on the Chemicalize site


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