(3S)-1-(3,4-Dihydroxyphenyl)-7-(4-Hydroxyphenyl)-5-Oxo-3-Heptanyl β-D-Xylopyranoside

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Properties Simple | Detailed

Formula C24H30O9
IUPAC Name (5s)-7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(2s,3r,4s,5r)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-heptan-3-one
Molecular Mass 462.490 g·mol−1
Heat of Formation -1562.2 ± 16.7 kJ·mol−1
Dipole Moment 5.43 ± 1.08 D
Volume 543.86 Å 3
Surface Area 400.58 Å 2
HOMO Energy -8.35 ± 0.55 eV
LUMO Energy 3.03 ± eV
Point Group Symmetry C1
Synonyms
  • (5s)-7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy-heptan-3-one
  • (5s)-7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one
  • (5s)-7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(2s,3r,4s,5r)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-heptan-3-one
  • (5s)-7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[[(2s,3r,4s,5r)-3,4,5-trihydroxy-2-tetrahydropyranyl]oxy]heptan-3-one
InChIKey KQQLSXWIDDTWRR-RABNCREUSA-N
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