2-Hydroxy-4-(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-[2-hydroxy-4-(hydroxymethyl)phenoxy]tetrahydropyran-2-yl]methyl benzoate
Molecular Mass 406.383 g·mol−1
Heat of Formation -1435.3 ± 16.7 kJ·mol−1
Dipole Moment 3.99 ± 1.08 D
Volume 463.27 Å 3
Surface Area 350.72 Å 2
HOMO Energy -8.98 ± 0.55 eV
LUMO Energy -0.61 ± eV
Point Group Symmetry C1
Synonyms
  • 2-hydroxy-4-hydroxymethylphenyl-6-o-benzoyl-beta-d-glucopyranoside
  • [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-hydroxy-4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate
  • [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-hydroxy-4-(hydroxymethyl)phenoxy]tetrahydropyran-2-yl]methyl benzoate
  • benzoic acid [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(2-hydroxy-4-methylol-phenoxy)tetrahydropyran-2-yl]methyl ester
  • benzoic acid [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-hydroxy-4-(hydroxymethyl)phenoxy]-2-tetrahydropyranyl]methyl ester
  • lacticolorin
CAS Number(s)
  • 41942-94-3
InChIKey KEEVEMYXIXMZSC-BFMVXSJESA-N
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