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

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Properties Simple | Detailed

Formula C18H14O9
IUPAC Name 10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxo-benzo[b][1,4]benzodioxepine-2-carboxylic acid
Molecular Mass 374.298 g·mol−1
Heat of Formation -1400.9 ± 16.7 kJ·mol−1
Dipole Moment 3.26 ± 1.08 D
Volume 380.93 Å 3
Surface Area 329.1 Å 2
HOMO Energy -9.75 ± 0.55 eV
LUMO Energy -1.35 ± eV
Point Group Symmetry C1
Synonyms
  • 10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxo-2-benzo[b][1,4]benzodioxepinecarboxylic acid
  • 10-formyl-3,9-dihydroxy-6-keto-1,7-dimethyl-4-methylol-benzo[b][1,4]benzodioxepine-2-carboxylic acid
  • 11h-dibenzo(b,e)(1,4)dioxepin-7-carboxylic acid, 4-formyl-3,8-dihydroxy-9-(hydroxymethyl)-1,6-dimethyl-11-oxo-
  • 3,9-dihydroxy-4-(hydroxymethyl)-10-methanoyl-1,7-dimethyl-6-oxo-benzo[b][1,4]benzodioxepine-2-carboxylic acid
  • 4-formyl-3,8-dihydroxy-9-(hydroxymethyl)-1,6-dimethyl-11-oxo-11h-dibenzo(b,e)(1,4)dioxepin-7-carboxylic acid
CAS Number(s)
  • 489-51-0
InChIKey VOXMONAUSQZPTP-UHFFFAOYSA-N
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