4-Acetyl-2-Methoxyphenyl 6-O-(4-Hydroxybenzoyl)-β-D-Glucopyranoside

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Properties Simple | Detailed

Formula C22H24O10
IUPAC Name [(2r,3s,4s,5r,6s)-6-(4-acetyl-2-methoxy-phenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl 4-hydroxybenzoate
Molecular Mass 448.420 g·mol−1
Heat of Formation -1559.6 ± 16.7 kJ·mol−1
Dipole Moment 5.85 ± 1.08 D
Volume 511.29 Å 3
Surface Area 402.07 Å 2
HOMO Energy -8.98 ± 0.55 eV
LUMO Energy -0.57 ± eV
Point Group Symmetry C1
Synonyms
  • 4-hydroxybenzoic acid [(2r,3s,4s,5r,6s)-6-(4-acetyl-2-methoxy-phenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester
  • 4-hydroxybenzoic acid [(2r,3s,4s,5r,6s)-6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxy-2-tetrahydropyranyl]methyl ester
  • [(2r,3s,4s,5r,6s)-6-(4-acetyl-2-methoxy-phenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl 4-hydroxybenzoate
  • [(2r,3s,4s,5r,6s)-6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
  • [(2r,3s,4s,5r,6s)-6-(4-ethanoyl-2-methoxy-phenoxy)-3,4,5-trihydroxy-oxan-2-yl]methyl 4-hydroxybenzoate
InChIKey RAVXJUVWDPLEKN-OUUKCGNVSA-N
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