ChemSpider 2D Image | (1R,4S,5S)-1,4-Dihydroxy-6-(4-methoxyphenyl)-2-oxa-6-azabicyclo[3.2.0]heptan-7-one | C12H13NO5

(1R,4S,5S)-1,4-Dihydroxy-6-(4-methoxyphenyl)-2-oxa-6-azabicyclo[3.2.0]heptan-7-one

  • Molecular FormulaC12H13NO5
  • Average mass251.235 Da
  • Monoisotopic mass251.079376 Da
  • ChemSpider ID21194699

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,4S,5S)-1,4-Dihydroxy-6-(4-methoxyphenyl)-2-oxa-6-azabicyclo[3.2.0]heptan-7-on [German] [ACD/IUPAC Name]
(1R,4S,5S)-1,4-Dihydroxy-6-(4-methoxyphenyl)-2-oxa-6-azabicyclo[3.2.0]heptan-7-one [ACD/IUPAC Name]
(1R,4S,5S)-1,4-Dihydroxy-6-(4-méthoxyphényl)-2-oxa-6-azabicyclo[3.2.0]heptan-7-one [French] [ACD/IUPAC Name]
2-Oxa-6-azabicyclo[3.2.0]heptan-7-one, 1,4-dihydroxy-6-(4-methoxyphenyl)-, (1R,4S,5S)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 602.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 318.2±31.5 °C
Index of Refraction: 1.678
Molar Refractivity: 60.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.50
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.78
ACD/LogD (pH 7.4): 0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.72
Polar Surface Area: 79 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 80.6±3.0 dyne/cm
Molar Volume: 160.7±3.0 cm3

Click to predict properties on the Chemicalize site


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