ChemSpider 2D Image | Methyl (1S,2R,3S,5S,6S,8R)-3-methyl-7-oxo-5-phenyl-9,11-dioxa-4-azatricyclo[6.2.1.0~2,6~]undecane-3-carboxylate | C17H19NO5

Methyl (1S,2R,3S,5S,6S,8R)-3-methyl-7-oxo-5-phenyl-9,11-dioxa-4-azatricyclo[6.2.1.02,6]undecane-3-carboxylate

  • Molecular FormulaC17H19NO5
  • Average mass317.336 Da
  • Monoisotopic mass317.126312 Da
  • ChemSpider ID30651891

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,2R,3S,5S,6S,8R)-3-Méthyl-7-oxo-5-phényl-9,11-dioxa-4-azatricyclo[6.2.1.02,6]undécane-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
4,7-Epoxy-1H-oxepino[4,5-c]pyrrole-3-carboxylic acid, octahydro-3-methyl-8-oxo-1-phenyl-, methyl ester, (1S,3S,3aR,4S,7R,8aS)- [ACD/Index Name]
Methyl (1S,2R,3S,5S,6S,8R)-3-methyl-7-oxo-5-phenyl-9,11-dioxa-4-azatricyclo[6.2.1.02,6]undecane-3-carboxylate [ACD/IUPAC Name]
Methyl-(1S,2R,3S,5S,6S,8R)-3-methyl-7-oxo-5-phenyl-9,11-dioxa-4-azatricyclo[6.2.1.02,6]undecan-3-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 461.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 232.7±28.7 °C
Index of Refraction: 1.545
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 1.18
ACD/KOC (pH 5.5): 19.50
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.16
ACD/KOC (pH 7.4): 200.66
Polar Surface Area: 74 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 252.0±3.0 cm3

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