ChemSpider 2D Image | (1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl (1S)-1-(1-isoquinolinyl)-2,2-dimethylpropyl carbonate | C25H35NO3

(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl (1S)-1-(1-isoquinolinyl)-2,2-dimethylpropyl carbonate

  • Molecular FormulaC25H35NO3
  • Average mass397.550 Da
  • Monoisotopic mass397.261688 Da
  • ChemSpider ID30658829

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl (1S)-1-(1-isoquinolinyl)-2,2-dimethylpropyl carbonate [ACD/IUPAC Name]
(1S)-1-(1-Isochinolinyl)-2,2-dimethylpropyl-(1R,2S,5R)-2-isopropyl-5-methylcyclohexylcarbonat [German] [ACD/IUPAC Name]
Carbonate de (1R,2S,5R)-2-isopropyl-5-méthylcyclohexyle et de (1S)-1-(1-isoquinoléinyl)-2,2-diméthylpropyle [French] [ACD/IUPAC Name]
Carbonic acid, (1S)-1-(1-isoquinolinyl)-2,2-dimethylpropyl (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 519.4±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 268.0±24.3 °C
Index of Refraction: 1.546
Molar Refractivity: 117.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.16
ACD/LogD (pH 5.5): 6.92
ACD/BCF (pH 5.5): 106220.40
ACD/KOC (pH 5.5): 136067.00
ACD/LogD (pH 7.4): 6.94
ACD/BCF (pH 7.4): 111072.76
ACD/KOC (pH 7.4): 142282.83
Polar Surface Area: 48 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 42.4±5.0 dyne/cm
Molar Volume: 371.4±5.0 cm3

Click to predict properties on the Chemicalize site


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