3-Chloro-2-Hydroxy-N-[(1R,2S,6R)-2-Hydroxy-6-(Hydroxymethyl)-5-Oxo-7-Oxabicyclo[4.1.0]Hept-3-En-3-Yl]Benzamide

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Properties Simple | Detailed

Formula C14H12ClNO6
IUPAC Name 3-chloro-2-hydroxy-n-[(1r,2s,6r)-2-hydroxy-6-(hydroxymethyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide
Molecular Mass 325.701 g·mol−1
Heat of Formation -781.6 ± 16.7 kJ·mol−1
Dipole Moment 8.73 ± 1.08 D
Volume 336.4 Å 3
Surface Area 304.58 Å 2
HOMO Energy -9.75 ± 0.55 eV
LUMO Energy -1.37 ± eV
Point Group Symmetry C1
Synonyms
  • 3-chloro-2-hydroxy-n-[(1r,5s,6r)-5-hydroxy-2-keto-1-methylol-7-oxabicyclo[4.1.0]hept-3-en-4-yl]benzamide
  • benzamide, 3-chloro-2-hydroxy-n-(2-hydroxy-6-(hydroxymethyl)-5-oxo-7-oxabicyclo(4.1.0)hept-3-en-3-yl)-, (1r-(1-alpha,2-alpha,6-alpha))-
  • epoxyquinomicin d
CAS Number(s)
  • 200496-86-2
InChIKey CQWDZNQKJPNNJB-SCRDCRAPSA-N
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Elements H C N O Cl