ChemSpider 2D Image | Methyl (3aR,4R,7aS)-4-hydroxy-4-[(3-methylphenyl)ethynyl]octahydro-1H-indole-1-carboxylate | C19H23NO3

Methyl (3aR,4R,7aS)-4-hydroxy-4-[(3-methylphenyl)ethynyl]octahydro-1H-indole-1-carboxylate

  • Molecular FormulaC19H23NO3
  • Average mass313.391 Da
  • Monoisotopic mass313.167786 Da
  • ChemSpider ID128925794

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3aR,4R,7aS)-4-Hydroxy-4-[(3-méthylphényl)éthynyl]octahydro-1H-indole-1-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Indole-1-carboxylic acid, octahydro-4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-, methyl ester, (3aR,4R,7aS)- [ACD/Index Name]
Methyl (3aR,4R,7aS)-4-hydroxy-4-[(3-methylphenyl)ethynyl]octahydro-1H-indole-1-carboxylate [ACD/IUPAC Name]
Methyl-(3aR,4R,7aS)-4-hydroxy-4-[(3-methylphenyl)ethinyl]octahydro-1H-indol-1-carboxylat [German] [ACD/IUPAC Name]
(3ar,4s,7ar)-octahydro-4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-1h-indole-1-carboxylic acid methyl ester
543906-09-8 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 476.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 241.8±28.7 °C
Index of Refraction: 1.602
Molar Refractivity: 88.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 325.87
ACD/KOC (pH 5.5): 2190.00
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 325.87
ACD/KOC (pH 7.4): 2189.99
Polar Surface Area: 50 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 55.8±5.0 dyne/cm
Molar Volume: 256.9±5.0 cm3

Click to predict properties on the Chemicalize site


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