ChemSpider 2D Image | (3aS,4S,7R,7aR)-5-Benzyl-7-hydroxy-2,2,3a-trimethylhexahydro[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile | C17H22N2O3

(3aS,4S,7R,7aR)-5-Benzyl-7-hydroxy-2,2,3a-trimethylhexahydro[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile

  • Molecular FormulaC17H22N2O3
  • Average mass302.368 Da
  • Monoisotopic mass302.163055 Da
  • ChemSpider ID30657703

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3aS,4S,7R,7aR)-5-Benzyl-7-hydroxy-2,2,3a-trimethylhexahydro[1,3]dioxolo[4,5-c]pyridin-4-carbonitril [German] [ACD/IUPAC Name]
(3aS,4S,7R,7aR)-5-Benzyl-7-hydroxy-2,2,3a-trimethylhexahydro[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile [ACD/IUPAC Name]
(3aS,4S,7R,7aR)-5-Benzyl-7-hydroxy-2,2,3a-triméthylhexahydro[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile [French] [ACD/IUPAC Name]
1,3-Dioxolo[4,5-c]pyridine-4-carbonitrile, hexahydro-7-hydroxy-2,2,3a-trimethyl-5-(phenylmethyl)-, (3aS,4S,7R,7aR)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 454.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 228.6±28.7 °C
Index of Refraction: 1.586
Molar Refractivity: 82.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.73
ACD/KOC (pH 5.5): 535.32
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 46.24
ACD/KOC (pH 7.4): 541.26
Polar Surface Area: 66 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 245.5±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement