A-Epi-Santonin

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Formula C15H18O3
IUPAC Name (3s,3as,5as,9br)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3h-benzo[g]benzofuran-2,8-dione
Molecular Mass 246.302 g·mol−1
Heat of Formation -471.7 ± 16.7 kJ·mol−1
Dipole Moment 6.12 ± 1.08 D
Volume 299.15 Å 3
Surface Area 257.26 Å 2
HOMO Energy -10.03 ± 0.55 eV
LUMO Energy -0.70 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,3as,5as,9br)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3h-benzo[g]benzofuran-2,8-dione
  • (3s,3as,5as,9br)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3h-benzo[g]benzofuran-2,8-quinone
  • (3s,3as,5as,9br)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3h-naphtho[7,8-d]furan-2,8-dione
InChIKey XJHDMGJURBVLLE-XJFVKYJOSA-N
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