3-(β-D-Glucopyranosyloxy)-4-Hydroxybenzyl Benzoate

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Properties Simple | Detailed

Formula C20H22O9
IUPAC Name [4-hydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methyl benzoate
Molecular Mass 406.383 g·mol−1
Heat of Formation -1413.1 ± 16.7 kJ·mol−1
Dipole Moment 1.62 ± 1.08 D
Volume 458.94 Å 3
Surface Area 356.84 Å 2
HOMO Energy -9.04 ± 0.55 eV
LUMO Energy -0.52 ± eV
Point Group Symmetry C1
Synonyms
  • [4-hydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]methyl benzoate
  • [4-hydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl benzoate
  • [4-hydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methyl benzoate
  • benzoic acid [4-hydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-benzyl] ester
  • benzoic acid [4-hydroxy-3-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]methyl ester
InChIKey VUIFKSAQRHGZDL-BFMVXSJESA-N
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