(7R,8R)-5-Chloro-3-[(1E,3E,5S)-3,5-Dimethyl-1,3-Heptadien-1-Yl]-7-Hydroxy-7-Methyl-8-(2-Oxopropyl)-7,8-Dihydro-6H-Isochromen-6-One

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Properties Simple | Detailed

Formula C22H27ClO4
IUPAC Name (7r,8r)-8-acetonyl-5-chloro-3-[(1e,3e,5s)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-8h-isochromen-6-one
Molecular Mass 390.900 g·mol−1
Heat of Formation -650.6 ± 16.7 kJ·mol−1
Dipole Moment 6.25 ± 1.08 D
Volume 477.72 Å 3
Surface Area 413.61 Å 2
HOMO Energy -8.59 ± 0.55 eV
LUMO Energy 1.77 ± eV
Point Group Symmetry C1
Synonyms
  • (7r,8r)-5-chloro-3-[(1e,3e,5s)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-8-(2-oxopropyl)-8h-isochromen-6-one
  • (7r,8r)-5-chloro-3-[(1e,5s)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-8-(2-oxopropyl)-8h-isochromen-6-one
  • (7r,8r)-8-acetonyl-5-chloro-3-[(1e,3e,5s)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-8h-isochromen-6-one
  • (7r,8r)-8-acetonyl-5-chloro-3-[(1e,5s)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-8h-isochromen-6-one
  • (7r-(3(1e,3e,5s*),7alpha,8alpha))-5-chloro-3-(3,5-dimethyl-1,3-heptadienyl)-7,8-dihydro-7-hydroxy-7-methyl-8-(2-oxopropyl)-6h-2-benzopyran-6-one
  • 3-(((3ez),1e)-3,5-dimethylhepta-1,3-dienyl)-5-chloro-7-hydroxy-7-methyl-8-(2-oxopropyl)-7,8-dihydroisochroman-6-one
  • 5-chloro-3-(3,5-dimethyl-1,3-heptadienyl)-7,8-dihydro-7-hydroxy-7-methyl-8-(2-oxopropyl)-6h-2-benzopyran-6-one (7r-(3(1e,3e,5s*),7alpha,8alpha))-
  • 6h-2-benzopyran-6-one, 5-chloro-3-((1e,3e,5s)-3,5-dimethyl-1,3-heptadienyl)-7,8-dihydro-7-hydroxy-7-methyl-8-(2-oxopropyl)-, (7r,8r)-
  • 6h-2-benzopyran-6-one, 5-chloro-3-(3,5-dimethyl-1,3-heptadienyl)-7,8-dihydro-7-hydroxy-7-methyl-8-(2-oxopropyl)-, (7r-(3(1e,3e,5s*),7alpha,8alpha))-
  • 6h-2-benzopyran-6-one, 5-chloro-3-[(1e,3e,-5s)-3,5-dimethyl-1,3-heptadienyl]-7,8-dihydro-7-hydroxy-7-methyl-8-(2-oxopropyl)- (7r,8r)
  • isochromophilone ii
  • isochromophilone iia
CAS Number(s)
  • 154170-71-5
InChIKey QEPMTPAOVMUVBT-VOQBEJNXSA-N
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