4-Hydroxy-3-(Hydroxymethyl)Phenyl 6-O-Benzoyl-β-D-Glucopyranoside

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Properties Simple | Detailed

Formula C20H22O9
IUPAC Name [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[4-hydroxy-3-(hydroxymethyl)phenoxy]tetrahydropyran-2-yl]methyl benzoate
Molecular Mass 406.383 g·mol−1
Heat of Formation -1431.9 ± 16.7 kJ·mol−1
Dipole Moment 6.56 ± 1.08 D
Volume 456.77 Å 3
Surface Area 348.16 Å 2
HOMO Energy -9.06 ± 0.55 eV
LUMO Energy -0.63 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[4-hydroxy-3-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate
  • [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[4-hydroxy-3-(hydroxymethyl)phenoxy]tetrahydropyran-2-yl]methyl benzoate
  • benzoic acid [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(4-hydroxy-3-methylol-phenoxy)tetrahydropyran-2-yl]methyl ester
  • benzoic acid [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[4-hydroxy-3-(hydroxymethyl)phenoxy]-2-tetrahydropyranyl]methyl ester
  • beta-d-glucopyranoside, 4-hydroxy-3-(hydroxymethyl)phenyl, 6-benzoate
  • xylosmacin
CAS Number(s)
  • 64766-24-1
InChIKey GUQJOXTVQLISQW-BFMVXSJESA-N
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