ChemSpider 2D Image | {(1S,4aS,5S,8aR)-5,8a-Dimethyl-2-methylene-5-[(1E)-4-methyl-1,3-pentadien-1-yl]decahydro-1-naphthalenyl}acetic acid | C21H32O2

{(1S,4aS,5S,8aR)-5,8a-Dimethyl-2-methylene-5-[(1E)-4-methyl-1,3-pentadien-1-yl]decahydro-1-naphthalenyl}acetic acid

  • Molecular FormulaC21H32O2
  • Average mass316.478 Da
  • Monoisotopic mass316.240234 Da
  • ChemSpider ID28289848

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

{(1S,4aS,5S,8aR)-5,8a-Dimethyl-2-methylen-5-[(1E)-4-methyl-1,3-pentadien-1-yl]decahydro-1-naphthalinyl}essigsäure [German] [ACD/IUPAC Name]
{(1S,4aS,5S,8aR)-5,8a-Dimethyl-2-methylene-5-[(1E)-4-methyl-1,3-pentadien-1-yl]decahydro-1-naphthalenyl}acetic acid [ACD/IUPAC Name]
1-Naphthaleneacetic acid, decahydro-5,8a-dimethyl-2-methylene-5-[(1E)-4-methyl-1,3-pentadien-1-yl]-, (1S,4aS,5S,8aR)- [ACD/Index Name]
Acide {(1S,4aS,5S,8aR)-5,8a-diméthyl-2-méthylène-5-[(1E)-4-méthyl-1,3-pentadién-1-yl]décahydro-1-naphtalényl}acétique [French] [ACD/IUPAC Name]
clathric acid

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

Density: 1.0±0.1 g/cm3
Boiling Point: 433.8±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±6.0 kJ/mol
Flash Point: 330.5±20.8 °C
Index of Refraction: 1.523
Molar Refractivity: 96.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.22
ACD/LogD (pH 5.5): 5.31
ACD/BCF (pH 5.5): 3791.07
ACD/KOC (pH 5.5): 6862.46
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 59.61
ACD/KOC (pH 7.4): 107.91
Polar Surface Area: 37 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 37.9±5.0 dyne/cm
Molar Volume: 314.2±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement