(2E)-4-[(1R,5S,6R)-3-[(1E)-1-Hepten-1-Yl]-5-Hydroxy-4-(Hydroxymethyl)-2-Oxo-7-Oxabicyclo[4.1.0]Hept-3-En-1-Yl]-2-Methyl-2-Butenoic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C19H26O6
IUPAC Name (e)-4-[(1r,2s,6r)-4-[(e)-hept-1-enyl]-2-hydroxy-3-(hydroxymethyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-6-yl]-2-methyl-but-2-enoic acid
Molecular Mass 350.406 g·mol−1
Heat of Formation -943.4 ± 16.7 kJ·mol−1
Dipole Moment 1.35 ± 1.08 D
Volume 443.02 Å 3
Surface Area 336.45 Å 2
HOMO Energy -9.79 ± 0.55 eV
LUMO Energy -1.01 ± eV
Point Group Symmetry C1
Synonyms
  • (2e)-4-[3-[(1e)-hept-1-en-1-yl]-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
  • (e)-4-[(1r,5s,6r)-3-[(e)-hept-1-enyl]-5-hydroxy-2-keto-4-methylol-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methyl-but-2-enoic acid
  • (e)-4-[(1r,5s,6r)-3-[(e)-hept-1-enyl]-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methyl-but-2-enoic acid
  • (e)-4-[(1r,5s,6r)-3-[(e)-hept-1-enyl]-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
  • 2-butenoic acid, 4-[3-[(1e)-1-heptenyl]-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methyl-, (2e)-
  • 4-(3-hept-1-enyl-5-hydroxy-4-hydroxymethyl-2-oxo-7-oxa-bicyclo[4.1.0]hept-3-en-1-yl)-2-methyl-but-2-enoic acid
  • ambuic acid
InChIKey UDSQZJMGPSRCEM-MUCABQLJSA-N
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