1-O-(2-Iodobenzoyl)-β-D-Glucopyranuronic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C13H13IO8
IUPAC Name (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(2-iodobenzoyl)oxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 424.142 g·mol−1
Heat of Formation -1240.0 ± 16.7 kJ·mol−1
Dipole Moment 1.70 ± 1.08 D
Volume 361.46 Å 3
Surface Area 308.07 Å 2
HOMO Energy -8.78 ± 0.55 eV
LUMO Energy -0.68 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(2-iodobenzoyl)oxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(2-iodobenzoyl)oxyoxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(2-iodophenyl)carbonyloxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(2-iodophenyl)-oxomethoxy]-2-tetrahydropyrancarboxylic acid
  • 2-iodobenzoyl glucuronide
  • beta-d-glucopyranuronic acid 1-(2-iodobenzoate)
  • ortho-iodobenzoyl glucuronide
  • ortho-iodobenzoylglucuronic acid
CAS Number(s)
  • 20710-04-7
InChIKey JIYIBTDVKFKHFY-UNLLLRGISA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements I H C O