4-({6-O-[4-(β-D-Glucopyranosyloxy)-3-Methylbenzoyl]-β-D-Glucopyranosyl}Oxy)-3-Methoxybenzoic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C16H6O16
IUPAC Name dioxirane; molecular oxygen; [(z)-(3,4,5-trioxotetrahydropyran-2-ylidene)methyl] 3-[3,4,5-trioxo-6-(oxomethylene)tetrahydropyran-2-yl]oxyprop-2-ynoate
Molecular Mass 454.209 g·mol−1
Heat of Formation -2732.9 ± 16.7 kJ·mol−1
Dipole Moment 2.96 ± 1.08 D
Volume 688.53 Å 3
Surface Area 531.66 Å 2
HOMO Energy -8.98 ± 0.55 eV
LUMO Energy -0.95 ± eV
Point Group Symmetry C1
Synonyms
  • 3-methoxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[3-methyl-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]carbonyloxymethyl]oxan-2-yl]oxy-benzoic acid
  • 3-methoxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[3-methyl-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxybenzoic acid
  • 3-methoxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[3-methyl-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoyl]oxymethyl]tetrahydropyran-2-yl]oxy-benzoic acid
  • 3-methoxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[3-methyl-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-benzoyl]oxymethyl]tetrahydropyran-2-yl]oxy-benzoic acid
  • 3-methoxy-4-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[[3-methyl-4-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]-oxomethoxy]methyl]-2-tetrahydropyranyl]oxy]benzoic acid
  • benzoic acid, 4-((6-o-(4-(beta-d-glucopyranosyloxy)-3-methoxybenzoyl)-beta-d-glucopyranosyl)oxy)-3-methoxy-, intramol. 1,6''-ester
  • berchemolide
CAS Number(s)
  • 142569-83-3
InChIKey PHSXNKUCYFWOAY-OKNYKLPDSA-N
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