ChemSpider 2D Image | tert-butyl (6R,7S)-3-[(acetyloxy)methyl]-7-(formyloxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate 5,5-dioxide | C15H19NO9S

tert-butyl (6R,7S)-3-[(acetyloxy)methyl]-7-(formyloxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate 5,5-dioxide

  • Molecular FormulaC15H19NO9S
  • Average mass389.378 Da
  • Monoisotopic mass389.078064 Da
  • ChemSpider ID23173350

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6R,7S) 5,5-Dioxyde de 3-(acétoxyméthyl)-7-(formyloxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (6R,7S)-3-(acetoxymethyl)-7-(formyloxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate 5,5-dioxide [ACD/IUPAC Name]
2-Methyl-2-propanyl-(6R,7S)-3-(acetoxymethyl)-7-(formyloxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carboxylat-5,5-dioxid [German] [ACD/IUPAC Name]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-(formyloxy)-8-oxo-, 1,1-dimethylethyl ester, 5,5-dioxide, (6R,7S)- [ACD/Index Name]
tert-butyl (6R,7S)-3-[(acetyloxy)methyl]-7-(formyloxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate 5,5-dioxide
3-Acetoxymethyl-7-formyloxy-5,5,8-trioxo-5λ*6*-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid tert-butyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL313754/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 616.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 326.5±31.5 °C
Index of Refraction: 1.557
Molar Refractivity: 85.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -0.18
ACD/LogD (pH 5.5): -0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.18
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.18
Polar Surface Area: 142 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 59.2±5.0 dyne/cm
Molar Volume: 265.2±5.0 cm3

Click to predict properties on the Chemicalize site


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