2-(β-D-Glucopyranosyloxy)Benzoic Acid

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Formula C13H16O8
IUPAC Name 2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybenzoic acid
Molecular Mass 300.261 g·mol−1
Heat of Formation -1329.8 ± 16.7 kJ·mol−1
Dipole Moment 4.38 ± 1.08 D
Volume 335.14 Å 3
Surface Area 283.62 Å 2
HOMO Energy -9.84 ± 0.55 eV
LUMO Energy -0.71 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
  • 2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybenzoic acid
  • 2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxybenzoic acid
  • 2-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]benzoic acid
InChIKey TZPBMNKOLMSJPF-BZNQNGANSA-N
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