((7-Carboxy-4-Formyl-3,8-Dihydroxy-1,6-Dimethyl-11-Oxo-11H-Dibenzo(B,E)(1,4)Dioxepin-9-Yl)Methyl) Hydrogen Fumarate

Molecule SVG Image

Properties Simple | Detailed

Formula C20H6O12
IUPAC Name 10-formyl-3,9-dihydroxy-4-[(4-hydroxy-4-oxobut-2-enoyl)oxymethyl]-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
Molecular Mass 438.254 g·mol−1
Heat of Formation -1829.2 ± 16.7 kJ·mol−1
Dipole Moment 1.09 ± 1.08 D
Volume 489.73 Å 3
Surface Area 427.72 Å 2
HOMO Energy -9.79 ± 0.55 eV
LUMO Energy 1.53 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-2-butenedioic acid, mono[(7-carboxy-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxo-11h-dibenzo[b,e][1,4]dioxepin-9-yl)methyl] ester
  • 10-formyl-3,9-dihydroxy-4-[(4-hydroxy-1,4-dioxobut-2-enoxy)methyl]-1,7-dimethyl-6-oxo-2-benzo[b][1,4]benzodioxepinecarboxylic acid
  • 10-formyl-3,9-dihydroxy-4-[(4-hydroxy-4-keto-but-2-enoyl)oxymethyl]-6-keto-1,7-dimethyl-benzo[b][1,4]benzodioxepine-2-carboxylic acid
  • 10-formyl-3,9-dihydroxy-4-[(4-hydroxy-4-oxo-but-2-enoyl)oxymethyl]-1,7-dimethyl-6-oxo-benzo[b][1,4]benzodioxepine-2-carboxylic acid
  • 10-formyl-3,9-dihydroxy-4-[[(e)-4-hydroxy-1,4-dioxobut-2-enoxy]methyl]-1,7-dimethyl-6-oxo-2-benzo[b][1,4]benzodioxepinecarboxylic acid
  • 10-formyl-3,9-dihydroxy-4-[[(e)-4-hydroxy-4-keto-but-2-enoyl]oxymethyl]-6-keto-1,7-dimethyl-benzo[b][1,4]benzodioxepine-2-carboxylic acid
  • 10-formyl-3,9-dihydroxy-4-[[(e)-4-hydroxy-4-oxo-but-2-enoyl]oxymethyl]-1,7-dimethyl-6-oxo-benzo[b][1,4]benzodioxepine-2-carboxylic acid
  • 10-formyl-3,9-dihydroxy-4-[[(e)-4-hydroxy-4-oxobut-2-enoyl]oxymethyl]-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
  • 2-butenedioic acid, mono[(7-carboxy-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxo-11h-dibenzo[b,e][1,4]dioxepin-9-yl)methyl] ester, (2e)-
  • 3,9-dihydroxy-4-[(4-hydroxy-4-oxo-but-2-enoyl)oxymethyl]-10-methanoyl-1,7-dimethyl-6-oxo-benzo[b][1,4]benzodioxepine-2-carboxylic acid
  • 3,9-dihydroxy-4-[[(e)-4-hydroxy-4-oxo-but-2-enoyl]oxymethyl]-10-methanoyl-1,7-dimethyl-6-oxo-benzo[b][1,4]benzodioxepine-2-carboxylic acid
  • 9-(3-carboxy-acryloyloximethyl)-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxo-11h-dibenzo[b,e][1,4]dioxepin-7-carboxylic acid
  • 9-({[(2e)-3-carboxyprop-2-enoyl]oxy}methyl)-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxo-11h-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid
  • 9-[((2e)-3-carboxyprop-2-enoyloxy)methyl]-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxodibenzo[b,e]1,4-dioxepin-7-carboxylic acid
  • but-2-enedioic acid mono-(7-carboxy-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxo-11h-dibenzo[b,e][1,4]dioxepin-9-ylmethyl) ester
  • fumarprotocetraric acid
CAS Number(s)
  • 489-50-9
InChIKey VEGGRTFDFMUBPD-ONEGZZNKSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O