(4R,5R,6E)-6-(2-Hydroxyethylidene)-4-Methyl-7-Oxo-3-[(2-Pyridinylmethyl)Sulfanyl]-1-Azabicyclo[3.2.0]Hept-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C16H16N2O4S
IUPAC Name (4r,5r,6e)-6-(2-hydroxyethylidene)-4-methyl-7-oxo-3-(2-pyridylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Molecular Mass 332.374 g·mol−1
Heat of Formation -301.6 ± 16.7 kJ·mol−1
Dipole Moment 6.33 ± 1.08 D
Volume 381.85 Å 3
Surface Area 337.01 Å 2
HOMO Energy -8.61 ± 0.55 eV
LUMO Energy -0.87 ± eV
Point Group Symmetry C1
Synonyms
  • (4r,5r,6e)-6-(2-hydroxyethylidene)-4-methyl-7-oxo-3-(2-pyridylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4r,5r,6e)-6-(2-hydroxyethylidene)-4-methyl-7-oxo-3-(2-pyridylmethylthio)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4r,5r,6e)-6-(2-hydroxyethylidene)-4-methyl-7-oxo-3-(pyridin-2-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4r,5r,6e)-6-(2-hydroxyethylidene)-7-keto-4-methyl-3-(2-pyridylmethylthio)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4r-(4alpha,5beta,6e))-6-(2-hydroxyethylidene)-4-methyl-7-oxo-3-((2-pyridinylmethyl)thio)-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid
  • 1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 6-(2-hydroxyethylidene)-4-methyl-7-oxo-3-((2-pyridinylmethyl)thio)-, (4r-(4alpha,5beta,6e))-
  • 6-(2'-hydroxyethylidene)-4-methyl-3-(2-(methylthio)pyridinyl)-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylate
  • 6-(2-hydroxyethylidene)-4-methyl-7-oxo-3-((2-pyridinylmethyl)thio)-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid (4r-(4alpha,5beta,6e))-
  • hemphac
CAS Number(s)
  • 140631-65-8
InChIKey MOWZUOXQOKSRJR-VUJKZXEDSA-N
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