ChemSpider 2D Image | 1-{[(6R,7S)-3-(Acetoxymethyl)-7-methoxy-5,5-dioxido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]carbonyl}-D-proline | C16H20N2O9S

1-{[(6R,7S)-3-(Acetoxymethyl)-7-methoxy-5,5-dioxido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]carbonyl}-D-proline

  • Molecular FormulaC16H20N2O9S
  • Average mass416.403 Da
  • Monoisotopic mass416.088959 Da
  • ChemSpider ID28941873

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-{[(6R,7S)-3-(Acetoxymethyl)-7-methoxy-5,5-dioxido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]carbonyl}-D-prolin [German] [ACD/IUPAC Name]
1-{[(6R,7S)-3-(Acetoxymethyl)-7-methoxy-5,5-dioxido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]carbonyl}-D-proline [ACD/IUPAC Name]
1-{[(6R,7S)-3-(Acétoxyméthyl)-7-méthoxy-8-oxo-5,5-dioxydo-5-thia-1-azabicyclo[4.2.0]oct-2-én-2-yl]carbonyl}-D-proline [French] [ACD/IUPAC Name]
D-Proline, 1-[[(6R,7S)-3-[(acetyloxy)methyl]-7-methoxy-5,5-dioxido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]carbonyl]- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL2114137/

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

Density: 1.6±0.1 g/cm3
Boiling Point: 807.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 127.6±6.0 kJ/mol
Flash Point: 442.3±34.3 °C
Index of Refraction: 1.620
Molar Refractivity: 91.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -1.86
ACD/LogD (pH 5.5): -3.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 156 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 75.5±5.0 dyne/cm
Molar Volume: 260.3±5.0 cm3

Click to predict properties on the Chemicalize site


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