Paeonilactone A

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Properties Simple | Detailed

Formula C10H14O4
IUPAC Name (3r,3ar,6s,7ar)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3h-benzofuran-2,5-dione
Molecular Mass 198.216 g·mol−1
Heat of Formation -774.1 ± 16.7 kJ·mol−1
Dipole Moment 5.07 ± 1.08 D
Volume 234.81 Å 3
Surface Area 211.45 Å 2
HOMO Energy -10.47 ± 0.55 eV
LUMO Energy 0.08 ± eV
Point Group Symmetry C1
Synonyms
  • (3r,3ar,6s,7ar)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3h-1-benzofuran-2,5-dione
  • (3r,3ar,6s,7ar)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3h-benzofuran-2,5-dione
  • (3r,3ar,6s,7ar)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3h-benzofuran-2,5-quinone
InChIKey NODZICYHUGDVAM-IBNKKVAHSA-N
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