ChemSpider 2D Image | 1H-indene-4-acetic acid, 5-[(1R)-4-(acetyloxy)-1-methyl-2-oxocyclohexyl]-1-(1,5-dimethylhexyl)octahydro-7a-methyl-, (1R,3aS,4S,5S,7aR)- | C29H48O5

1H-indene-4-acetic acid, 5-[(1R)-4-(acetyloxy)-1-methyl-2-oxocyclohexyl]-1-(1,5-dimethylhexyl)octahydro-7a-methyl-, (1R,3aS,4S,5S,7aR)-

  • Molecular FormulaC29H48O5
  • Average mass476.688 Da
  • Monoisotopic mass476.350189 Da
  • ChemSpider ID23238778

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

[(1R,3aS,4S,5S,7aR)-5-[(1R)-4-(acetyloxy)-1-methyl-2-oxocyclohexyl]-7a-methyl-1-(6-methylheptan-2-yl)octahydro-1H-inden-4-yl]acetic acid
{(1R,3aS,4S,5S,7aR)-5-[(1R)-4-Acetoxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methyl-2-heptanyl]octahydro-1H-inden-4-yl}acetic acid [ACD/IUPAC Name]
{(1R,3aS,4S,5S,7aR)-5-[(1R)-4-Acetoxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methyl-2-heptanyl]octahydro-1H-inden-4-yl}essigsäure [German] [ACD/IUPAC Name]
1H-indene-4-acetic acid, 5-[(1R)-4-(acetyloxy)-1-methyl-2-oxocyclohexyl]-1-(1,5-dimethylhexyl)octahydro-7a-methyl-, (1R,3aS,4S,5S,7aR)-
1H-Indene-4-acetic acid, 5-[(1R)-4-(acetyloxy)-1-methyl-2-oxocyclohexyl]-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-, (1R,3aS,4S,5S,7aR)- [ACD/Index Name]
Acide {(1R,3aS,4S,5S,7aR)-5-[(1R)-4-acétoxy-1-méthyl-2-oxocyclohexyl]-7a-méthyl-1-[(2R)-6-méthyl-2-heptanyl]octahydro-1H-indén-4-yl}acétique [French] [ACD/IUPAC Name]
[5-(4-Acetoxy-1-methyl-2-oxo-cyclohexyl)-1-(1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-4-yl]-acetic acid
CHEMBL165813

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

Density: 1.1±0.1 g/cm3
Boiling Point: 573.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 93.9±6.0 kJ/mol
Flash Point: 176.6±19.4 °C
Index of Refraction: 1.512
Molar Refractivity: 133.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.57
ACD/LogD (pH 5.5): 5.83
ACD/BCF (pH 5.5): 9765.05
ACD/KOC (pH 5.5): 14065.58
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 154.35
ACD/KOC (pH 7.4): 222.32
Polar Surface Area: 81 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 42.0±5.0 dyne/cm
Molar Volume: 445.7±5.0 cm3

Click to predict properties on the Chemicalize site


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