Atractylenolide Iii

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Properties Simple | Detailed

Formula C15H20O3
IUPAC Name (4as,8ar,9as)-9a-hydroxy-3,8a-dimethyl-5-methylene-4,4a,6,7,8,9-hexahydrobenzo[f]benzofuran-2-one
Molecular Mass 248.317 g·mol−1
Heat of Formation -527.5 ± 16.7 kJ·mol−1
Dipole Moment 4.21 ± 1.08 D
Volume 304.7 Å 3
Surface Area 260.33 Å 2
HOMO Energy -9.87 ± 0.55 eV
LUMO Energy -0.36 ± eV
Point Group Symmetry C1
Synonyms
  • (4as,8ar,9as)-9a-hydroxy-3,8a-dimethyl-5-methylene-4,4a,6,7,8,9-hexahydrobenzo[f]benzofuran-2-one
  • (4as,8ar,9as)-9a-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzoxol-2-one
  • naphtho(2,3-b)furan-2(4h)-one, 4a,5,6,7,8,8a,9,9a-octahydro-9a-hydroxy-3,8a-dimethyl-5-methylene-, (4as,8ar,9as)-
CAS Number(s)
  • 73030-71-4
InChIKey FBMORZZOJSDNRQ-GLQYFDAESA-N
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