Benzyl (2S,5R,6S)-6-Acetoxy-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylate

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Formula C17H19NO5S
IUPAC Name benzyl (2s,5r,6s)-6-acetoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Molecular Mass 349.401 g·mol−1
Heat of Formation -693.5 ± 16.7 kJ·mol−1
Dipole Moment 2.51 ± 1.08 D
Volume 407.83 Å 3
Surface Area 320.03 Å 2
HOMO Energy -8.99 ± 0.55 eV
LUMO Energy -0.50 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,5r,6s)-6-acetoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid phenylmethyl ester
  • (2s,5r,6s)-6-acetoxy-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid benzyl ester
  • 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(acetyloxy)-3,3-dimethyl-7-oxo-, phenylmethyl ester, (2s-(2alpha,5alpha,6alpha))-
  • benzyl 6-alpha-acetoxypenicillanate
  • phenylmethyl (2s,5r,6s)-6-acetoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
  • phenylmethyl (2s,5r,6s)-6-acetyloxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CAS Number(s)
  • 51483-23-9
InChIKey FKUBXZHOKHFPDU-KCQAQPDRSA-N
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