(3Ar,7S,8As)-7-Methyl-3-Methylene-6-[(1E)-3-Oxo-1-Buten-1-Yl]-3,3A,4,7,8,8A-Hexahydro-2H-Cyclohepta[B]Furan-2-One

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Properties Simple | Detailed

Formula C15H18O3
IUPAC Name (3ar,7s,8as)-7-methyl-3-methylene-6-[(e)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3ah-cyclohepta[b]furan-2-one
Molecular Mass 246.302 g·mol−1
Heat of Formation -387.1 ± 16.7 kJ·mol−1
Dipole Moment 3.66 ± 1.08 D
Volume 310.46 Å 3
Surface Area 280.61 Å 2
HOMO Energy -10.02 ± 0.55 eV
LUMO Energy -0.49 ± eV
Point Group Symmetry C1
Synonyms
  • (3ar,7s,8as)-6-[(e)-3-ketobut-1-enyl]-7-methyl-3-methylene-4,7,8,8a-tetrahydro-3ah-cyclohepta[d]furan-2-one
  • (3ar,7s,8as)-7-methyl-3-methylene-6-[(e)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3ah-cyclohepta[d]furan-2-one
  • (3ar,7s,8as)-7-methyl-3-methylidene-6-[(e)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3ah-cyclohepta[d]furan-2-one
  • 3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-6-(3-oxo-1-butenyl)-2h-cyclohepta(b)furan-2-one
  • 8-epi-xanthatin
  • xanthatin
CAS Number(s)
  • 26791-73-1
InChIKey RBRPTFMVULVGIC-ZTIIIDENSA-N
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