4-(3-Oxobutyl)Phenyl 6-O-(3,4,5-Trihydroxybenzoyl)-β-D-Glucopyranoside

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Properties Simple | Detailed

Formula C23H26O11
IUPAC Name [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[4-(3-oxobutyl)phenoxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate
Molecular Mass 478.446 g·mol−1
Heat of Formation -1808.8 ± 16.7 kJ·mol−1
Dipole Moment 4.08 ± 1.08 D
Volume 542.5 Å 3
Surface Area 425.46 Å 2
HOMO Energy -9.00 ± 0.55 eV
LUMO Energy -0.66 ± eV
Point Group Symmetry C1
Synonyms
  • (4-(4'-hydroxyphenyl)-2-butanone-4'-o-beta-d-(6''-o-gallyl)glucopyranoside)
  • 3,4,5-trihydroxybenzoic acid [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[4-(3-ketobutyl)phenoxy]tetrahydropyran-2-yl]methyl ester
  • 3,4,5-trihydroxybenzoic acid [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[4-(3-oxobutyl)phenoxy]-2-tetrahydropyranyl]methyl ester
  • 4-(4'-hydroxyphenyl)-2-butanone-4'-o-beta-d-(6''-o-gallyl)glucopyranoside
  • [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[4-(3-oxobutyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
  • [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[4-(3-oxobutyl)phenoxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate
  • benzoic acid, 3,4,5-trihydroxy-, 6'-ester with 4-(4-(beta-d-glucopyranosyloxy)ph
  • benzoic acid, 3,4,5-trihydroxy-, 6'-ester with 4-(4-(beta-d-glucopyranosyloxy)phenyl)-2-butanone
  • lindleyin
CAS Number(s)
  • 59282-56-3
InChIKey BJYRNIFAMMOVGW-OXUVVOBNSA-N
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