4-Hydroxy-2-Isopropyl-5-Methylphenyl 3-O-(3,4,5-Trihydroxybenzoyl)-β-D-Glucopyranoside

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Properties Simple | Detailed

Formula C23H28O11
IUPAC Name [(2s,3r,4s,5r,6r)-3,5-dihydroxy-2-(4-hydroxy-2-isopropyl-5-methyl-phenoxy)-6-(hydroxymethyl)tetrahydropyran-4-yl] 3,4,5-trihydroxybenzoate
Molecular Mass 480.462 g·mol−1
Heat of Formation -1921.5 ± 16.7 kJ·mol−1
Dipole Moment 1.44 ± 1.08 D
Volume 540.9 Å 3
Surface Area 404.02 Å 2
HOMO Energy -8.50 ± 0.55 eV
LUMO Energy -0.91 ± eV
Point Group Symmetry C1
Synonyms
  • 3,4,5-trihydroxybenzoic acid [(2s,3r,4s,5r,6r)-3,5-dihydroxy-2-(4-hydroxy-2-isopropyl-5-methyl-phenoxy)-6-methylol-tetrahydropyran-4-yl] ester
  • 3,4,5-trihydroxybenzoic acid [(2s,3r,4s,5r,6r)-3,5-dihydroxy-2-(4-hydroxy-2-isopropyl-5-methylphenoxy)-6-(hydroxymethyl)-4-tetrahydropyranyl] ester
  • [(2r,3r,4s,5r,6s)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-hydroxy-5-methyl-2-propan-2-yl-phenoxy)oxan-4-yl] 3,4,5-trihydroxybenzoate
  • [(2r,3r,4s,5r,6s)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)oxan-4-yl] 3,4,5-trihydroxybenzoate
  • [(2s,3r,4s,5r,6r)-3,5-dihydroxy-2-(4-hydroxy-2-isopropyl-5-methyl-phenoxy)-6-(hydroxymethyl)tetrahydropyran-4-yl] 3,4,5-trihydroxybenzoate
  • isoquerglanin
CAS Number(s)
  • 143519-53-3
InChIKey FXEKONTUQLLWJB-JJYSZZJESA-N
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