ChemSpider 2D Image | 3-[(1S,4aR,5S,6S,8aR)-5-(5-Acetoxy-2-hydroxy-3-methylbenzyl)-5,6,8a-trimethyl-2-oxodecahydro-1-naphthalenyl]propanoic acid | C26H36O6

3-[(1S,4aR,5S,6S,8aR)-5-(5-Acetoxy-2-hydroxy-3-methylbenzyl)-5,6,8a-trimethyl-2-oxodecahydro-1-naphthalenyl]propanoic acid

  • Molecular FormulaC26H36O6
  • Average mass444.560 Da
  • Monoisotopic mass444.251190 Da
  • ChemSpider ID44210855

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1-Naphthalenepropanoic acid, 5-[[5-(acetyloxy)-2-hydroxy-3-methylphenyl]methyl]decahydro-5,6,8a-trimethyl-2-oxo-, (1S,4aR,5S,6S,8aR)- [ACD/Index Name]
3-[(1S,4aR,5S,6S,8aR)-5-(5-Acetoxy-2-hydroxy-3-methylbenzyl)-5,6,8a-trimethyl-2-oxodecahydro-1-naphthalenyl]propanoic acid [ACD/IUPAC Name]
3-[(1S,4aR,5S,6S,8aR)-5-(5-Acetoxy-2-hydroxy-3-methylbenzyl)-5,6,8a-trimethyl-2-oxodecahydro-1-naphthalinyl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[(1S,4aR,5S,6S,8aR)-5-(5-acétoxy-2-hydroxy-3-méthylbenzyl)-5,6,8a-triméthyl-2-oxodécahydro-1-naphtalényl]propanoïque [French] [ACD/IUPAC 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: 581.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 189.0±23.6 °C
Index of Refraction: 1.537
Molar Refractivity: 121.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 140.76
ACD/KOC (pH 5.5): 637.98
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 2.21
ACD/KOC (pH 7.4): 10.01
Polar Surface Area: 101 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 387.4±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement