Acertannin

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Properties Simple | Detailed

Formula C20H20O13
IUPAC Name [(2r,3s,4s,5s)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate
Molecular Mass 468.365 g·mol−1
Heat of Formation -2108.0 ± 16.7 kJ·mol−1
Dipole Moment 4.77 ± 1.08 D
Volume 492.5 Å 3
Surface Area 426.62 Å 2
HOMO Energy -9.03 ± 0.55 eV
LUMO Energy -1.09 ± eV
Point Group Symmetry C1
Synonyms
  • 3,4,5-trihydroxybenzoic acid [(3s,4s,5s,6r)-4,5-dihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-3-yl] ester
  • 3,4,5-trihydroxybenzoic acid [(3s,4s,5s,6r)-4,5-dihydroxy-6-[[oxo-(3,4,5-trihydroxyphenyl)methoxy]methyl]-3-tetrahydropyranyl] ester
  • [(3s,4s,5s,6r)-4,5-dihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
  • [(3s,4s,5s,6r)-4,5-dihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate
  • [(3s,4s,5s,6r)-4,5-dihydroxy-6-[(3,4,5-trihydroxyphenyl)carbonyloxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
  • aceritannin
InChIKey IGKWMHUOBKCUQU-LTCOOKNTSA-N
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