ChemSpider 2D Image | Methyl (1S,2S,4aR,8aR)-2-[(2R)-2-hydroxybutyl]-3-methyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylate | C17H28O3

Methyl (1S,2S,4aR,8aR)-2-[(2R)-2-hydroxybutyl]-3-methyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylate

  • Molecular FormulaC17H28O3
  • Average mass280.402 Da
  • Monoisotopic mass280.203857 Da
  • ChemSpider ID59701167

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,2S,4aR,8aR)-2-[(2R)-2-Hydroxybutyl]-3-méthyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphtalènecarboxylate de méthyle [French] [ACD/IUPAC Name]
1-Naphthalenecarboxylic acid, 1,2,4a,5,6,7,8,8a-octahydro-2-[(2R)-2-hydroxybutyl]-3-methyl-, methyl ester, (1S,2S,4aR,8aR)- [ACD/Index Name]
Methyl (1S,2S,4aR,8aR)-2-[(2R)-2-hydroxybutyl]-3-methyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylate [ACD/IUPAC Name]
Methyl-(1S,2S,4aR,8aR)-2-[(2R)-2-hydroxybutyl]-3-methyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalincarboxylat [German] [ACD/IUPAC Name]

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

PI 201 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 376.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 72.3±6.0 kJ/mol
Flash Point: 146.5±15.9 °C
Index of Refraction: 1.488
Molar Refractivity: 79.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1060.91
ACD/KOC (pH 5.5): 5097.79
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1060.91
ACD/KOC (pH 7.4): 5097.79
Polar Surface Area: 47 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 275.8±3.0 cm3

Click to predict properties on the Chemicalize site


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