1-O-(3,4-Dihydroxybenzoyl)-β-D-Xylopyranose

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Properties Simple | Detailed

Formula C12H14O8
IUPAC Name [(2s,3r,4s,5r)-3,4,5-trihydroxytetrahydropyran-2-yl] 3,4-dihydroxybenzoate
Molecular Mass 286.235 g·mol−1
Heat of Formation -1341.9 ± 16.7 kJ·mol−1
Dipole Moment 3.04 ± 1.08 D
Volume 306.47 Å 3
Surface Area 281.77 Å 2
HOMO Energy -9.43 ± 0.55 eV
LUMO Energy -1.16 ± eV
Point Group Symmetry C1
Synonyms
  • 1-o-protocatechuyl-beta-xylose
  • 3,4-dihydroxybenzoic acid [(2s,3r,4s,5r)-3,4,5-trihydroxy-2-tetrahydropyranyl] ester
  • 3,4-dihydroxybenzoic acid [(2s,3r,4s,5r)-3,4,5-trihydroxytetrahydropyran-2-yl] ester
  • [(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl] 3,4-dihydroxybenzoate
  • [(2s,3r,4s,5r)-3,4,5-trihydroxytetrahydropyran-2-yl] 3,4-dihydroxybenzoate
  • beta-d-xylopyranose, 1-(3,4-dihydroxybenzoate)
  • uralenneoside
CAS Number(s)
  • 143986-30-5
InChIKey VWQASRWQZBVNEI-KLBPJQLPSA-N
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