2-(3,4-Dihydroxyphenyl)Ethyl 6-O-[(2E)-3-(3,4-Dihydroxyphenyl)-2-Propenoyl]-3-O-β-D-Glucopyranosyl-β-D-Glucopyranoside

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Properties Simple | Detailed

Formula C29H36O16
IUPAC Name [(2r,3r,4s,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular Mass 640.587 g·mol−1
Heat of Formation -2698.7 ± 16.7 kJ·mol−1
Dipole Moment 7.19 ± 1.08 D
Volume 724.41 Å 3
Surface Area 569.73 Å 2
HOMO Energy -8.97 ± 0.55 eV
LUMO Energy -0.70 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-3-(3,4-dihydroxyphenyl)acrylic acid [(2r,3r,4s,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl ester
  • (e)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid [(2r,3r,4s,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]methyl ester
  • [(2r,3r,4s,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]methyl (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate
  • [(2r,3r,4s,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate
  • [(2r,3r,4s,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate
InChIKey CBZYUWGJNYOKHT-ZKDZFUIGSA-N
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