1-O-[5-(2,5-Dimethylphenoxy)-2,2-Dimethylpentanoyl]-β-D-Glucopyranuronic Acid

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Properties Simple | Detailed

Formula C21H30O9
IUPAC Name (2s,3s,4s,5r,6s)-6-[5-(2,5-dimethylphenoxy)-2,2-dimethyl-pentanoyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 426.458 g·mol−1
Heat of Formation -1726.5 ± 16.7 kJ·mol−1
Dipole Moment 1.23 ± 1.08 D
Volume 506.95 Å 3
Surface Area 365.08 Å 2
HOMO Energy -8.78 ± 0.55 eV
LUMO Energy 0.23 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-6-[5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-oxopentoxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6s)-6-[5-(2,5-dimethylphenoxy)-2,2-dimethyl-pentanoyl]oxy-3,4,5-trihydroxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[5-(2,5-dimethylphenoxy)-2,2-dimethyl-pentanoyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
  • 1-o-gemfibrozil-beta-d-glucuronide
  • beta-d-glucopyranuronic acid, 1-(5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate)
CAS Number(s)
  • 91683-38-4
InChIKey CJMNXSKEVNPQOK-LVEJAMMSSA-N
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