3,5-Dihydroxy-2-Isobutyryl-6,6-Dimethyl-4-(2,4,6-Trihydroxy-3-Isobutyryl-5-Methylbenzyl)-2,4-Cyclohexadien-1-One

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Properties Simple | Detailed

Formula C24H26O8
IUPAC Name (1r,5s)-5-[[2,6-dihydroxy-3,3-dimethyl-5-(2-methylpropanoyl)-4-oxo-cyclohexa-1,5-dien-1-yl]methyl]-1-methyl-3-(oxomethylene)bicyclo[3.1.0]hexane-2,4,6-trione; prop-1-ene
Molecular Mass 442.458 g·mol−1
Heat of Formation -663.2 ± 16.7 kJ·mol−1
Dipole Moment 3.46 ± 1.08 D
Volume 533.26 Å 3
Surface Area 433.24 Å 2
HOMO Energy -9.57 ± 0.55 eV
LUMO Energy -1.35 ± eV
Point Group Symmetry C1
Synonyms
  • 3,5-dihydroxy-2-isobutyryl-6,6-dimethyl-4-(2,4,6-trihydroxy-3-isobutyryl-5-methyl-benzyl)cyclohexa-2,4-dien-1-one
  • 3,5-dihydroxy-6,6-dimethyl-2-(2-methyl-1-oxopropyl)-4-[[2,4,6-trihydroxy-3-methyl-5-(2-methyl-1-oxopropyl)phenyl]methyl]-1-cyclohexa-2,4-dienone
  • saroaspidin a
CAS Number(s)
  • 112663-69-1
InChIKey QNAVIUVOJCTDPT-UHFFFAOYSA-N
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