ChemSpider 2D Image | (3S)-5-[(1R,2R,8aS)-2-Hydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalenyl]-3-methylpentanoic acid | C20H36O3

(3S)-5-[(1R,2R,8aS)-2-Hydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalenyl]-3-methylpentanoic acid

  • Molecular FormulaC20H36O3
  • Average mass324.498 Da
  • Monoisotopic mass324.266449 Da
  • ChemSpider ID21615476

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(3S)-5-[(1R,2R,8aS)-2-Hydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalenyl]-3-methylpentanoic acid [ACD/IUPAC Name]
(3S)-5-[(1R,2R,8aS)-2-Hydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalinyl]-3-methylpentansäure [German] [ACD/IUPAC Name]
1-Naphthalenepentanoic acid, decahydro-2-hydroxy-β,2,5,5,8a-pentamethyl-, (βS,1R,2R,8aS)- [ACD/Index Name]
Acide (3S)-5-[(1R,2R,8aS)-2-hydroxy-2,5,5,8a-tétraméthyldécahydro-1-naphtalényl]-3-méthylpentanoïque [French] [ACD/IUPAC Name]
(3S)-5-[(1R,2R,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
10267-24-0 [RN]
Labdanolic 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: 439.3±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±6.0 kJ/mol
Flash Point: 233.6±17.7 °C
Index of Refraction: 1.487
Molar Refractivity: 93.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 740.17
ACD/KOC (pH 5.5): 2347.59
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 11.89
ACD/KOC (pH 7.4): 37.71
Polar Surface Area: 58 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 325.6±3.0 cm3

Click to predict properties on the Chemicalize site


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