ChemSpider 2D Image | 2-({(3aR,6S,7aS)-1-[(5-Isobutyl-2-thienyl)methyl]-3a-methoxyoctahydro-1H-indol-6-yl}oxy)ethanol | C20H33NO3S

2-({(3aR,6S,7aS)-1-[(5-Isobutyl-2-thienyl)methyl]-3a-methoxyoctahydro-1H-indol-6-yl}oxy)ethanol

  • Molecular FormulaC20H33NO3S
  • Average mass367.546 Da
  • Monoisotopic mass367.218109 Da
  • ChemSpider ID52621066

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-({(3aR,6S,7aS)-1-[(5-Isobutyl-2-thienyl)methyl]-3a-methoxyoctahydro-1H-indol-6-yl}oxy)ethanol [German] [ACD/IUPAC Name]
2-({(3aR,6S,7aS)-1-[(5-Isobutyl-2-thienyl)methyl]-3a-methoxyoctahydro-1H-indol-6-yl}oxy)ethanol [ACD/IUPAC Name]
2-({(3aR,6S,7aS)-1-[(5-Isobutyl-2-thiényl)méthyl]-3a-méthoxyoctahydro-1H-indol-6-yl}oxy)éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[[(3aR,6S,7aS)-octahydro-3a-methoxy-1-[[5-(2-methylpropyl)-2-thienyl]methyl]-1H-indol-6-yl]oxy]- [ACD/Index Name]
2-({rac-(3aR,6S,7aS)-1-[(5-isobutyl-2-thienyl)methyl]-3a-methoxyoctahydro-1H-indol-6-yl}oxy)ethanol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 467.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 236.4±28.7 °C
Index of Refraction: 1.557
Molar Refractivity: 103.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 4.64
ACD/KOC (pH 5.5): 35.88
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 128.74
ACD/KOC (pH 7.4): 995.54
Polar Surface Area: 70 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 322.2±5.0 cm3

Click to predict properties on the Chemicalize site


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