1-O-({2-[(2,6-Dichlorophenyl)Amino]Phenyl}Acetyl)-β-D-Glucopyranuronic Acid

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Formula C20H19Cl2NO8
IUPAC Name (2s,3s,4s,5r,6s)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 472.273 g·mol−1
Heat of Formation -1340.1 ± 16.7 kJ·mol−1
Dipole Moment 2.19 ± 1.08 D
Volume 495.68 Å 3
Surface Area 401.71 Å 2
HOMO Energy -8.46 ± 0.55 eV
LUMO Energy -0.36 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-6-[2-[2-[(2,6-dichlorophenyl)amino]phenyl]-1-oxoethoxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6s)-6-[2-[2-[(2,6-dichlorophenyl)amino]phenyl]acetyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[2-[2-[(2,6-dichlorophenyl)amino]phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[2-[2-[(2,6-dichlorophenyl)amino]phenyl]ethanoyloxy]-3,4,5-trihydroxy-oxane-2-carboxylic acid
InChIKey JXIKYYSIYCILNG-HBWRTXEVSA-N
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Elements H C N O Cl