(7R,8R,8Ar)-5-Chloro-3-[(1E,3E,5S)-3,5-Dimethyl-1,3-Heptadien-1-Yl]-7-Hydroxy-7-Methyl-6-Oxo-6,7,8,8A-Tetrahydro-1H-Isochromen-8-Yl Acetate

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Properties Simple | Detailed

Formula C21H27ClO5
IUPAC Name [(7r,8r,8ar)-5-chloro-3-[(1e,3e,5s)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1h-isochromen-8-yl] acetate
Molecular Mass 394.889 g·mol−1
Heat of Formation -867.3 ± 16.7 kJ·mol−1
Dipole Moment 4.67 ± 1.08 D
Volume 478.67 Å 3
Surface Area 410.69 Å 2
HOMO Energy -8.85 ± 0.55 eV
LUMO Energy 1.89 ± eV
Point Group Symmetry C1
Synonyms
  • 6h-2-benzopyran-6-one, 5-(acetyloxy)-5-chloro-3-(3,5-dimethyl-1,3-heptadienyl)-1,7,8,8a-tetrahydro-7-hydroxy-7-methyl
  • [(7r,8r,8ar)-5-chloro-3-[(1e,3e,5s)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1h-isochromen-8-yl] acetate
  • [(7r,8r,8ar)-5-chloro-3-[(1e,3e,5s)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1h-isochromen-8-yl] ethanoate
  • acetic acid [(7r,8r,8ar)-5-chloro-3-[(1e,3e,5s)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-6-keto-7-methyl-8,8a-dihydro-1h-isochromen-8-yl] ester
  • acetic acid [(7r,8r,8ar)-5-chloro-3-[(1e,3e,5s)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1h-isochromen-8-yl] ester
  • isochromophilone iv
CAS Number(s)
  • 167173-90-2
InChIKey MMOJJYPBNVVCGY-CTQGMABPSA-N
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