Methyl 3-(β-D-Glucopyranosyloxy)-4-Hydroxybenzoate

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Properties Simple | Detailed

Formula C14H18O9
IUPAC Name methyl 4-hydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoate
Molecular Mass 330.287 g·mol−1
Heat of Formation -1513.8 ± 16.7 kJ·mol−1
Dipole Moment 2.42 ± 1.08 D
Volume 362.06 Å 3
Surface Area 311.83 Å 2
HOMO Energy -9.36 ± 0.55 eV
LUMO Energy -0.62 ± eV
Point Group Symmetry C1
Synonyms
  • 4-hydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-benzoic acid methyl ester
  • 4-hydroxy-3-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]benzoic acid methyl ester
  • benzoic acid, 3-(beta-d-glucopyranosyloxy)-4-hydroxy-, methyl ester
  • methyl 4-hydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-benzoate
  • methyl 4-hydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
  • methyl 4-hydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoate
  • woodorien
CAS Number(s)
  • 155112-92-8
InChIKey PXDASGXIBCEXNH-YGEZULPYSA-N
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