[(2,2-Dimethylpropanoyl)Oxy]Methyl (2S,5R,6Z)-3,3-Dimethyl-7-Oxo-6-[(2E)-4-Oxo-2-Buten-1-Ylidene]-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylate

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Properties Simple | Detailed

Formula C18H23NO6S
IUPAC Name 2,2-dimethylpropanoyloxymethyl (2s,5r,6z)-3,3-dimethyl-7-oxo-6-[(e)-4-oxobut-2-enylidene]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Molecular Mass 381.443 g·mol−1
Heat of Formation -854.4 ± 16.7 kJ·mol−1
Dipole Moment 4.29 ± 1.08 D
Volume 454.82 Å 3
Surface Area 375.71 Å 2
HOMO Energy -9.21 ± 0.55 eV
LUMO Energy 1.42 ± eV
Point Group Symmetry C1
Synonyms
  • (2,2-dimethyl-1-oxopropoxy)methyl 3,3-dimethyl-7-oxo-6-(4-oxo-2-butenylidene)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate (2s-(2alpha,5alpha,6z(z)))-
  • (2s,5r,6z)-3,3-dimethyl-7-oxo-6-[(e)-4-oxobut-2-enylidene]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (2,2-dimethyl-1-oxopropoxy)methyl ester
  • (2s,5r,6z)-7-keto-6-[(e)-4-ketobut-2-enylidene]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid pivaloyloxymethyl ester
  • (2s-(2alpha,5alpha,6z(z)))-(2,2-dimethyl-1-oxopropoxy)methyl 3,3-dimethyl-7-oxo-6-(4-oxo-2-butenylidene)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate
  • 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(4-oxo-2-butenylidene)-, (2,2-dimethyl-1-oxopropoxy)methyl ester, (2s-(2alpha,5alpha,6z(z)))-
  • methylene-6-(3-formylallylidene)penicillanate pivalate
  • mfapp
CAS Number(s)
  • 142449-95-4
InChIKey GCENSIWSRGSXJV-NNIBJMICSA-N
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