Tert-Butyl (6R,7S)-3-[(Acetyloxy)Methyl]-7-Chloro-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylate 5,5-Dioxide

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Properties Simple | Detailed

Formula C14H18ClNO7S
IUPAC Name tert-butyl (6r,7s)-3-(acetoxymethyl)-7-chloro-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular Mass 379.813 g·mol−1
Heat of Formation -1166.4 ± 16.7 kJ·mol−1
Dipole Moment 2.73 ± 1.08 D
Volume 416.96 Å 3
Surface Area 329.56 Å 2
HOMO Energy -9.71 ± 0.55 eV
LUMO Energy -0.90 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7s)-3-(acetoxymethyl)-7-chloro-5,5,8-triketo-5$l^{6}-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid tert-butyl ester
  • (6r,7s)-3-(acetoxymethyl)-7-chloro-5,5,8-trioxo-5$l^{6}-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid tert-butyl ester
  • 3-acetoxymethyl-7-chloro-3-cephem-4-carboxylate-1,1-dioxide tert-butylester
  • 5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-7-chloro-8-oxo-, 1,1-dimethylethyl ester, 5,5-doxide, (6r-cis)-
  • amcccdb
  • tert-butyl (6r,7s)-3-(acetoxymethyl)-7-chloro-5,5,8-trioxo-5$l^{6}-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • tert-butyl (6r,7s)-3-(acetyloxymethyl)-7-chloro-5,5,8-trioxo-5$l^{6}-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CAS Number(s)
  • 95672-01-8
InChIKey QVPFKKWKDKAYSA-JOYOIKCWSA-N
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