(2S,3R,3As)-5-Allyl-2-(3,4-Dimethoxyphenyl)-3A-Methoxy-3-Methyl-3,3A-Dihydro-1-Benzofuran-6(2H)-One

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Formula C21H24O5
IUPAC Name (2s,3r,3as)-5-allyl-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-2,3-dihydrobenzofuran-6-one
Molecular Mass 356.412 g·mol−1
Heat of Formation -546.7 ± 16.7 kJ·mol−1
Dipole Moment 4.05 ± 1.08 D
Volume 436.04 Å 3
Surface Area 360.04 Å 2
HOMO Energy -8.51 ± 0.55 eV
LUMO Energy 2.39 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3r,3as)-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
  • (2s,3r,3as)-5-allyl-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-2,3-dihydrobenzofuran-6-one
  • 6(2h)-benzofuranone, 2-(3,4-dimethoxyphenyl)-3,3a-dihydro-3a-methoxy-3-methyl-5-(2-propenyl)-, (2s-(2alpha,3beta,3aalpha))-
  • kadsurenone
  • pdsp1_000731
  • pdsp2_000721
CAS Number(s)
  • 95851-37-9
InChIKey VDYACOATPFOZIO-UBWHGVKJSA-N
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