4-(β-D-Glucopyranosyloxy)-3,5-Dimethoxybenzoic Acid

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Properties Simple | Detailed

Formula C15H20O10
IUPAC Name 3,5-dimethoxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoic acid
Molecular Mass 360.313 g·mol−1
Heat of Formation -1665.6 ± 16.7 kJ·mol−1
Dipole Moment 4.09 ± 1.08 D
Volume 390.41 Å 3
Surface Area 331.64 Å 2
HOMO Energy -9.08 ± 0.55 eV
LUMO Energy -0.72 ± eV
Point Group Symmetry C1
Synonyms
  • 3,5-dimethoxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-benzoic acid
  • 3,5-dimethoxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
  • 3,5-dimethoxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoic acid
  • 3,5-dimethoxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-benzoic acid
  • 3,5-dimethoxy-4-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]benzoic acid
InChIKey BLKMDORKRDACEI-OVKLUEDNSA-N
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Elements H C O