6-Acetylmethylenepenicillanic Acid

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Properties Simple | Detailed

Formula C11H13NO4S
IUPAC Name (2s,5r,6e)-6-acetonylidene-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Mass 255.290 g·mol−1
Heat of Formation -535.1 ± 16.7 kJ·mol−1
Dipole Moment 5.04 ± 1.08 D
Volume 291.61 Å 3
Surface Area 251.19 Å 2
HOMO Energy -9.29 ± 0.55 eV
LUMO Energy -1.08 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,5r,6e)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6e)-6-acetonylidene-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6e)-6-acetonylidene-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-, (2s-cis)-
  • ro 15-1903
  • ro-15-1903
CAS Number(s)
  • 83151-26-2
InChIKey IKGZFJCMJFERPR-CNEXKXPGSA-N
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