4-Hydroxy-2-Isopropyl-5-Methylphenyl 6-O-(3,4,5-Trihydroxybenzoyl)-β-D-Glucopyranoside

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Properties Simple | Detailed

Formula C23H28O11
IUPAC Name [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(4-hydroxy-2-isopropyl-5-methyl-phenoxy)tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate
Molecular Mass 480.462 g·mol−1
Heat of Formation -1902.1 ± 16.7 kJ·mol−1
Dipole Moment 4.81 ± 1.08 D
Volume 546.3 Å 3
Surface Area 405.23 Å 2
HOMO Energy -8.88 ± 0.55 eV
LUMO Energy 2.49 ± eV
Point Group Symmetry C1
Synonyms
  • 3,4,5-trihydroxybenzoic acid [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(4-hydroxy-2-isopropyl-5-methyl-phenoxy)tetrahydropyran-2-yl]methyl ester
  • 3,4,5-trihydroxybenzoic acid [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(4-hydroxy-2-isopropyl-5-methylphenoxy)-2-tetrahydropyranyl]methyl ester
  • [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(4-hydroxy-2-isopropyl-5-methyl-phenoxy)tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate
  • [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(4-hydroxy-5-methyl-2-propan-2-yl-phenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
  • [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
  • querglanin
CAS Number(s)
  • 143519-52-2
InChIKey HIQCPXXJKQKGEJ-OXUVVOBNSA-N
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