ChemSpider 2D Image | 4-Hydroxy-3-{[(1R,4aS,5R,8aS)-2,5,8a-trimethyl-5-(4-methyl-3-penten-1-yl)-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]methyl}benzoic acid | C27H38O3

4-Hydroxy-3-{[(1R,4aS,5R,8aS)-2,5,8a-trimethyl-5-(4-methyl-3-penten-1-yl)-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]methyl}benzoic acid

  • Molecular FormulaC27H38O3
  • Average mass410.589 Da
  • Monoisotopic mass410.282104 Da
  • ChemSpider ID25033933

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

4-Hydroxy-3-{[(1R,4aS,5R,8aS)-2,5,8a-trimethyl-5-(4-methyl-3-penten-1-yl)-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]methyl}benzoic acid [ACD/IUPAC Name]
4-Hydroxy-3-{[(1R,4aS,5R,8aS)-2,5,8a-trimethyl-5-(4-methyl-3-penten-1-yl)-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalinyl]methyl}benzoesäure [German] [ACD/IUPAC Name]
Acide 4-hydroxy-3-{[(1R,4aS,5R,8aS)-2,5,8a-triméthyl-5-(4-méthyl-3-pentén-1-yl)-1,4,4a,5,6,7,8,8a-octahydro-1-naphtalényl]méthyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-3-[[(1R,4aS,5R,8aS)-1,4,4a,5,6,7,8,8a-octahydro-2,5,8a-trimethyl-5-(4-methyl-3-penten-1-yl)-1-naphthalenyl]methyl]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 539.5±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 294.2±24.7 °C
Index of Refraction: 1.547
Molar Refractivity: 123.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 9.82
ACD/LogD (pH 5.5): 7.93
ACD/BCF (pH 5.5): 350761.94
ACD/KOC (pH 5.5): 164546.11
ACD/LogD (pH 7.4): 6.25
ACD/BCF (pH 7.4): 7432.84
ACD/KOC (pH 7.4): 3486.82
Polar Surface Area: 58 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 389.2±3.0 cm3

Click to predict properties on the Chemicalize site


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