(1S,5S,6S)-5-Hydroxy-4-(Hydroxymethyl)-7-Oxabicyclo[4.1.0]Hept-3-En-2-One

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Properties Simple | Detailed

Formula C7H8O4
IUPAC Name (1s,2s,6s)-2-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-5-one
Molecular Mass 156.136 g·mol−1
Heat of Formation -477.8 ± 16.7 kJ·mol−1
Dipole Moment 0.86 ± 1.08 D
Volume 172.33 Å 3
Surface Area 170.67 Å 2
HOMO Energy -10.54 ± 0.55 eV
LUMO Energy -1.09 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,2s,6s)-2-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-5-one
  • (1s,2s,6s)-2-hydroxy-3-methylol-7-oxabicyclo[4.1.0]hept-3-en-5-one
  • 7-oxabicyclo[4.1.0]hept-3-en-2-one, 5-hydroxy-4-(hydroxymethyl)-, (1s,5s,6s)-
  • parasitenone
  • rel-(1r,5r,6r)-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
InChIKey RZGZRGXCPXHJFW-XVMARJQXSA-N
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