ChemSpider 2D Image | (2E)-5-[(1R,2S,4aS,8aS)-1-Hydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalenyl]-3-methyl-2-pentenoic acid | C20H34O3

(2E)-5-[(1R,2S,4aS,8aS)-1-Hydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalenyl]-3-methyl-2-pentenoic acid

  • Molecular FormulaC20H34O3
  • Average mass322.482 Da
  • Monoisotopic mass322.250793 Da
  • ChemSpider ID30647241

  • 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

(2E)-5-[(1R,2S,4aS,8aS)-1-Hydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalenyl]-3-methyl-2-pentenoic acid [ACD/IUPAC Name]
(2E)-5-[(1R,2S,4aS,8aS)-1-Hydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalinyl]-3-methyl-2-pentensäure [German] [ACD/IUPAC Name]
2-Pentenoic acid, 5-[(1R,2S,4aS,8aS)-decahydro-1-hydroxy-2,5,5,8a-tetramethyl-1-naphthalenyl]-3-methyl-, (2E)- [ACD/Index Name]
Acide (2E)-5-[(1R,2S,4aS,8aS)-1-hydroxy-2,5,5,8a-tétraméthyldécahydro-1-naphtalényl]-3-méthyl-2-penténoïque [French] [ACD/IUPAC Name]
132915-47-0 [RN]
9-Hydroxy-13E-labden-15-oic acid
9-Hydroxy-13E-labden-15-oicacid

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

Density: 1.0±0.1 g/cm3
Boiling Point: 447.3±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 81.4±6.0 kJ/mol
Flash Point: 238.5±17.7 °C
Index of Refraction: 1.499
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.10
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1159.75
ACD/KOC (pH 5.5): 3852.25
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 21.37
ACD/KOC (pH 7.4): 70.98
Polar Surface Area: 58 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 318.6±3.0 cm3

Click to predict properties on the Chemicalize site


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