1-O-[(11-Oxo-6,11-Dihydrodibenzo[B,E]Oxepin-2-Yl)Acetyl]-β-D-Glucopyranuronic Acid

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Properties Simple | Detailed

Formula C22H20O10
IUPAC Name (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-(11-oxo-6h-benzo[c][1]benzoxepin-2-yl)acetyl]oxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 444.388 g·mol−1
Heat of Formation -1314.9 ± 16.7 kJ·mol−1
Dipole Moment 2.94 ± 1.08 D
Volume 477.25 Å 3
Surface Area 418.94 Å 2
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[1-oxo-2-(11-oxo-6h-benzo[c][2]benzoxepin-2-yl)ethoxy]-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-(11-keto-6h-benzo[c][2]benzoxepin-2-yl)acetyl]oxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-(11-oxo-6h-benzo[c][2]benzoxepin-2-yl)acetyl]oxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-(11-oxo-6h-benzo[c][2]benzoxepin-2-yl)acetyl]oxyoxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-(11-oxo-6h-benzo[c][2]benzoxepin-2-yl)ethanoyloxy]oxane-2-carboxylic acid
  • 6,11-dihydro-11-oxo-dibenz(b,e)oxepin-2-acetic acid glucuronide
  • beta-d-glucopyranuronic acid, 1-(6,11-dihydro-11-oxodibenz(b,e)oxepin-2-acetate)
  • isoxepac glucuronide
CAS Number(s)
  • 81536-58-5
InChIKey NCYWNHLOMITKET-SXFAUFNYSA-N
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