4-{3-Benzoyl-5-[(2E)-3,7-Dimethyl-2,6-Octadien-1-Yl]-2,4,6-Trihydroxybenzyl}-3,5-Dihydroxy-2-Isobutyryl-6,6-Dimethyl-2,4-Cyclohexadien-1-One

Molecule SVG Image

Properties Simple | Detailed

Formula C25H14O8
IUPAC Name 7-but-2-ynyl-5-[[(3r)-4,6,8-trioxo-7-(oxomethylene)-2-prop-1-ynyl-spiro[2.5]octan-5-ylidene]methylene]-3ah-benzofuran-3,4,6-trione
Molecular Mass 442.374 g·mol−1
Heat of Formation -1360.8 ± 16.7 kJ·mol−1
Dipole Moment 4.67 ± 1.08 D
Volume 741.1 Å 3
Surface Area 586.08 Å 2
HOMO Energy -8.97 ± 0.55 eV
LUMO Energy -1.33 ± eV
Point Group Symmetry C1
Synonyms
  • 2,5-cyclohexadien-1-one, 2-((3-benzoyl-5-(3,7-dimethyl-2,6-octadienyl)-2,4,6-trihydroxyphenyl)methyl)-3,5-dihydroxy-4,4-dimethyl-6-(2-methyl-1-oxopropyl)-, (e)-
  • 4-[3-(benzoyl)-5-[(2e)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxy-benzyl]-3,5-dihydroxy-2-isobutyryl-6,6-dimethyl-cyclohexa-2,4-dien-1-one
  • 4-[[3-(benzoyl)-5-[(2e)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxy-phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
  • 4-[[3-(benzoyl)-5-[(2e)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
  • 4-[[3-[(2e)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxy-5-(oxo-phenylmethyl)phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methyl-1-oxopropyl)-1-cyclohexa-2,4-dienone
  • 4-[[3-[(2e)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxy-5-phenylcarbonyl-phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
  • sarothralin g
CAS Number(s)
  • 130756-15-9
InChIKey RMSBSMAHNIPYEI-LTGZKZEYSA-N
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