ChemSpider 2D Image | (1R,4aS,5S,8aR)-5-[(3E)-5-Acetoxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid | C22H34O4

(1R,4aS,5S,8aR)-5-[(3E)-5-Acetoxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid

  • Molecular FormulaC22H34O4
  • Average mass362.503 Da
  • Monoisotopic mass362.245697 Da
  • ChemSpider ID114816628

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,4aS,5S,8aR)-5-[(3E)-5-Acetoxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylendecahydro-1-naphthalincarbonsäure [German] [ACD/IUPAC Name]
(1R,4aS,5S,8aR)-5-[(3E)-5-Acetoxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid [ACD/IUPAC Name]
1-Naphthalenecarboxylic acid, 5-[(3E)-5-(acetyloxy)-3-methyl-3-penten-1-yl]decahydro-1,4a-dimethyl-6-methylene-, (1R,4aS,5S,8aR)- [ACD/Index Name]
Acide (1R,4aS,5S,8aR)-5-[(3E)-5-acétoxy-3-méthyl-3-pentén-1-yl]-1,4a-diméthyl-6-méthylènedécahydro-1-naphtalènecarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 471.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 80.4±6.0 kJ/mol
Flash Point: 153.7±20.3 °C
Index of Refraction: 1.515
Molar Refractivity: 102.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1188.09
ACD/KOC (pH 5.5): 3107.72
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 18.77
ACD/KOC (pH 7.4): 49.10
Polar Surface Area: 64 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 40.5±5.0 dyne/cm
Molar Volume: 340.0±5.0 cm3

Click to predict properties on the Chemicalize site


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