9-(Acetoxymethyl)-4-Formyl-3,8-Dihydroxy-1,6-Dimethyl-11-Oxo-11H-Dibenzo[B,E][1,4]Dioxepine-7-Carboxylic Acid

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Formula C20H16O10
IUPAC Name 4-(acetoxymethyl)-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxo-benzo[b][1,4]benzodioxepine-2-carboxylic acid
Molecular Mass 416.335 g·mol−1
Heat of Formation -1587.6 ± 16.7 kJ·mol−1
Dipole Moment 1.24 ± 1.08 D
Volume 433.07 Å 3
Surface Area 375.62 Å 2
HOMO Energy -9.75 ± 0.55 eV
LUMO Energy -1.31 ± eV
Point Group Symmetry C1
Synonyms
  • 4-(acetoxymethyl)-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxo-2-benzo[b][1,4]benzodioxepinecarboxylic acid
  • 4-(acetoxymethyl)-10-formyl-3,9-dihydroxy-6-keto-1,7-dimethyl-benzo[b][1,4]benzodioxepine-2-carboxylic acid
  • 4-(acetyloxymethyl)-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
  • 4-(acetyloxymethyl)-3,9-dihydroxy-10-methanoyl-1,7-dimethyl-6-oxo-benzo[b][1,4]benzodioxepine-2-carboxylic acid
CAS Number(s)
  • 90689-60-4
InChIKey SKXNIRUDASOCCN-UHFFFAOYSA-N
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