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

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Properties Simple | Detailed

Formula C19H25ClO4
IUPAC Name (7r,8r,8ar)-5-chloro-3-[(1e,3e,5s)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1h-isochromen-6-one
Molecular Mass 352.852 g·mol−1
Heat of Formation -675.8 ± 16.7 kJ·mol−1
Dipole Moment 6.77 ± 1.08 D
Volume 420.68 Å 3
Surface Area 372.77 Å 2
HOMO Energy -8.79 ± 0.55 eV
LUMO Energy -1.34 ± eV
Point Group Symmetry C1
Synonyms
  • (7r,8r,8ar)-5-chloro-3-[(1e,3e,5s)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1h-isochromen-6-one
  • 6h-2-benzopyran-6-one, 5-chloro-3-(3,5-dimethyl-1,3-heptadienyl)-1,7,8,8a-tetrahydro-7,8-dihydroxy-7-methyl
  • 6h-2-benzopyran-6-one, 5-chloro-3-(3,5-dimethyl-1,3-heptadienyl)-1,7,8,8a-tetrahydro-7,8-dihydroxy-7-methyl-
  • fo 32161
  • isochromophilone iii
CAS Number(s)
  • 167173-89-9
InChIKey GJRRBURMULHWIH-WPHCLLNESA-N
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