(6S)-6-(3-Butyryl-2,6-Dihydroxy-4-Methoxy-5-Methylbenzyl)-3,5-Dihydroxy-4,6-Dimethyl-2-[(2R)-2-Methylbutanoyl]-2,4-Cyclohexadien-1-One

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Properties Simple | Detailed

Formula C25H18O8
IUPAC Name but-2-yne; 2,4-dimethylene-6-(oxomethylene)cyclohexane-1,3,5-trione; 4-ethynyl-8-methyl-6-methylene-1,3-benzodioxine-5,7-dione
Molecular Mass 446.406 g·mol−1
Heat of Formation -1448.8 ± 16.7 kJ·mol−1
Dipole Moment 8.67 ± 1.08 D
Volume 566.77 Å 3
Surface Area 433.99 Å 2
HOMO Energy -8.95 ± 0.55 eV
LUMO Energy -1.22 ± eV
Point Group Symmetry C1
Synonyms
  • (6s)-6-(3-butyryl-2,6-dihydroxy-4-methoxy-5-methyl-benzyl)-3,5-dihydroxy-4,6-dimethyl-2-[(2r)-2-methylbutanoyl]cyclohexa-2,4-dien-1-one
  • (6s)-6-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methyl-phenyl)methyl]-3,5-dihydroxy-4,6-dimethyl-2-[(2r)-2-methylbutanoyl]cyclohexa-2,4-dien-1-one
  • (6s)-6-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-3,5-dihydroxy-4,6-dimethyl-2-[(2r)-2-methylbutanoyl]cyclohexa-2,4-dien-1-one
  • (6s)-6-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-3,5-dihydroxy-4,6-dimethyl-2-[(2r)-2-methyl-1-oxobutyl]-1-cyclohexa-2,4-dienone
CAS Number(s)
  • 65792-05-4
InChIKey NQGCBDWQKDAGTK-RYZVSIALSA-N
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