4-({6-O-[(2E)-3-(3,4-Dihydroxyphenyl)-2-Propenoyl]-β-D-Glucopyranosyl}Oxy)-3-Hydroxybenzyl 4-Hydroxy-3-Methoxybenzoate

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Properties Simple | Detailed

Formula C30H30O14
IUPAC Name [4-[(2s,3r,4s,5s,6r)-6-[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-phenyl]methyl 4-hydroxy-3-methoxy-benzoate
Molecular Mass 614.551 g·mol−1
Heat of Formation -2117.0 ± 16.7 kJ·mol−1
Dipole Moment 4.57 ± 1.08 D
Volume 690.67 Å 3
Surface Area 587.93 Å 2
HOMO Energy -9.10 ± 0.55 eV
LUMO Energy -0.99 ± eV
Point Group Symmetry C1
Synonyms
  • 4-hydroxy-3-methoxy-benzoic acid [4-[(2s,3r,4s,5s,6r)-6-[[(e)-3-(3,4-dihydroxyphenyl)acryloyl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-benzyl] ester
  • 4-hydroxy-3-methoxybenzoic acid [4-[[(2s,3r,4s,5s,6r)-6-[[(e)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]methyl]-3,4,5-trihydroxy-2-tetrahydropyranyl]oxy]-3-hydroxyphenyl]methyl ester
  • [4-[(2s,3r,4s,5s,6r)-6-[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxy-oxan-2-yl]oxy-3-hydroxy-phenyl]methyl 4-hydroxy-3-methoxy-benzoate
  • [4-[(2s,3r,4s,5s,6r)-6-[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-phenyl]methyl 4-hydroxy-3-methoxy-benzoate
  • [4-[(2s,3r,4s,5s,6r)-6-[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]methyl 4-hydroxy-3-methoxybenzoate
InChIKey IMVLKRZWKQBCNJ-ZAHDVKFQSA-N
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