ChemSpider 2D Image | (3aS,6R,7R,8S,8aS)-1-Benzyl-6,7,8-tris(benzyloxy)-3a-methoxyoctahydro-1H-oxepino[3,2-b]pyrrole | C37H41NO5

(3aS,6R,7R,8S,8aS)-1-Benzyl-6,7,8-tris(benzyloxy)-3a-methoxyoctahydro-1H-oxepino[3,2-b]pyrrole

  • Molecular FormulaC37H41NO5
  • Average mass579.725 Da
  • Monoisotopic mass579.298462 Da
  • ChemSpider ID75574904

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3aS,6R,7R,8S,8aS)-1-Benzyl-6,7,8-tris(benzyloxy)-3a-methoxyoctahydro-1H-oxepino[3,2-b]pyrrol [German] [ACD/IUPAC Name]
(3aS,6R,7R,8S,8aS)-1-Benzyl-6,7,8-tris(benzyloxy)-3a-methoxyoctahydro-1H-oxepino[3,2-b]pyrrole [ACD/IUPAC Name]
(3aS,6R,7R,8S,8aS)-1-Benzyl-6,7,8-tris(benzyloxy)-3a-méthoxyoctahydro-1H-oxépino[3,2-b]pyrrole [French] [ACD/IUPAC Name]
1H-Oxepino[3,2-b]pyrrole, octahydro-3a-methoxy-6,7,8-tris(phenylmethoxy)-1-(phenylmethyl)-, (3aS,6R,7R,8S,8aS)- [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: 665.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.8±3.0 kJ/mol
Flash Point: 165.0±28.7 °C
Index of Refraction: 1.623
Molar Refractivity: 169.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 8.67
ACD/LogD (pH 5.5): 7.12
ACD/BCF (pH 5.5): 127679.19
ACD/KOC (pH 5.5): 127610.66
ACD/LogD (pH 7.4): 7.43
ACD/BCF (pH 7.4): 262534.63
ACD/KOC (pH 7.4): 262393.72
Polar Surface Area: 49 Å2
Polarizability: 67.2±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 480.6±5.0 cm3

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