(7R)-5-Chloro-3-[(1E,3E,5S)-3,5-Dimethyl-1,3-Heptadien-1-Yl]-7-Methyl-6,8-Dioxo-7,8-Dihydro-6H-Isochromen-7-Yl Acetate

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Properties Simple | Detailed

Formula C21H23ClO5
IUPAC Name [(7r)-5-chloro-3-[(1e,3e,5s)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-isochromen-7-yl] acetate
Molecular Mass 390.857 g·mol−1
Heat of Formation -720.6 ± 16.7 kJ·mol−1
Dipole Moment 7.26 ± 1.08 D
Volume 456.51 Å 3
Surface Area 403.35 Å 2
HOMO Energy -8.73 ± 0.55 eV
LUMO Energy -1.39 ± eV
Point Group Symmetry C1
Synonyms
  • (r-(r*,s*-(e,e)))-7-(acetyloxy)-5-chloro-3-(3,5-dimethyl-1,3-heptadienyl)-7-methyl-6h-2-benzopyrane-6,8(7h)-dione
  • 6h-2-benzopyran-6,8(7h)-dione, 7-(acetyloxy)-5-chloro-3-[(1e,3e,5s)-3,5-dimethyl-1,3-heptadienyl]-7-methyl-, (7r)
  • 6h-2-benzopyrane-6,8(7h)-dione, 7-(acetyloxy)-5-chloro-3-(3,5-dimethyl-1,3-heptadienyl)-7-methyl-, (r-(r*,s*-(e,e)))-
  • [(7r)-5-chloro-3-[(1e,3e,5s)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-isochromen-7-yl] acetate
  • [(7r)-5-chloro-3-[(1e,3e,5s)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-isochromen-7-yl] ethanoate
  • [(7r)-5-chloro-3-[(1e,3e,5s)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate
  • acetic acid [(7r)-5-chloro-3-[(1e,3e,5s)-3,5-dimethylhepta-1,3-dienyl]-6,8-diketo-7-methyl-isochromen-7-yl] ester
  • acetic acid [(7r)-5-chloro-3-[(1e,3e,5s)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-7-isochromenyl] ester
  • sclerotiorin
CAS Number(s)
  • 549-23-5
InChIKey SWJLTKXURNHVHE-UPWXJBBJSA-N
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