ChemSpider 2D Image | 5-[(1S,4aR,8aR)-6-Acetoxy-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]-3-methyl-2-pentenoic acid | C22H34O4

5-[(1S,4aR,8aR)-6-Acetoxy-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]-3-methyl-2-pentenoic acid

  • Molecular FormulaC22H34O4
  • Average mass362.503 Da
  • Monoisotopic mass362.245697 Da
  • ChemSpider ID57577117

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

2-Pentenoic acid, 5-[(1S,4aR,8aR)-6-(acetyloxy)decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]-3-methyl- [ACD/Index Name]
5-[(1S,4aR,8aR)-6-Acetoxy-5,5,8a-trimethyl-2-methylendecahydro-1-naphthalinyl]-3-methyl-2-pentensäure [German] [ACD/IUPAC Name]
5-[(1S,4aR,8aR)-6-Acetoxy-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]-3-methyl-2-pentenoic acid [ACD/IUPAC Name]
Acide 5-[(1S,4aR,8aR)-6-acétoxy-5,5,8a-triméthyl-2-méthylènedécahydro-1-naphtalényl]-3-méthyl-2-penténoïque [French] [ACD/IUPAC Name]
3-Acetoxy-8(17),13E-labdadien-15-oic acid
63399-37-1 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 465.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 79.7±6.0 kJ/mol
Flash Point: 151.2±22.2 °C
Index of Refraction: 1.514
Molar Refractivity: 102.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.50
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 3075.15
ACD/KOC (pH 5.5): 7864.50
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 57.90
ACD/KOC (pH 7.4): 148.06
Polar Surface Area: 64 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 39.8±5.0 dyne/cm
Molar Volume: 340.7±5.0 cm3

Click to predict properties on the Chemicalize site


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