1-O-{(2R)-2-[2-(4-Chlorophenyl)-1,3-Benzoxazol-5-Yl]Propanoyl}-β-D-Glucopyranuronic Acid

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Properties Simple | Detailed

Formula C21H13ClNO9
IUPAC Name carbon dioxide; 2-[2-[2-(chloromethyl)-3-methylene-cyclopropen-1-yl]-7ah-1,3-benzoxazol-3-ium-5-yl]prop-1-en-1-one; tetrahydropyran-2,3,4,5-tetrone
Molecular Mass 458.782 g·mol−1
Heat of Formation -1328.3 ± 16.7 kJ·mol−1
Dipole Moment 1.27 ± 1.08 D
Volume 514.07 Å 3
Surface Area 445.64 Å 2
HOMO Energy -9.29 ± 0.55 eV
LUMO Energy -1.58 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-6-[(2r)-2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]-1-oxopropoxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6s)-6-[(2r)-2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoyl]oxy-3,4,5-trihydroxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[(2r)-2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[(2r)-2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Number(s)
  • 112924-40-0
InChIKey FMHXTOVNUBYPFK-MQAJGHQPSA-N
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