ChemSpider 2D Image | tert-butyl (6R,7S)-3-[(acetyloxy)methyl]-7-(benzyloxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate 5,5-dioxide | C21H25NO8S

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

  • Molecular FormulaC21H25NO8S
  • Average mass451.490 Da
  • Monoisotopic mass451.130096 Da
  • ChemSpider ID23172840

  • 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-(benzyloxy)-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-(benzyloxy)-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-(benzyloxy)-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]-8-oxo-7-(phenylmethoxy)-, 1,1-dimethylethyl ester, 5,5-dioxide, (6R,7S)- [ACD/Index Name]
tert-butyl (6R,7S)-3-[(acetyloxy)methyl]-7-(benzyloxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate 5,5-dioxide
3-Acetoxymethyl-7-benzyloxy-5,5,8-trioxo-5λ*6*-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid tert-butyl ester

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

Density: 1.4±0.1 g/cm3
Boiling Point: 659.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.1±3.0 kJ/mol
Flash Point: 352.7±31.5 °C
Index of Refraction: 1.587
Molar Refractivity: 109.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.68
ACD/KOC (pH 5.5): 189.62
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.68
ACD/KOC (pH 7.4): 189.62
Polar Surface Area: 125 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 57.6±5.0 dyne/cm
Molar Volume: 326.9±5.0 cm3

Click to predict properties on the Chemicalize site


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