(2R,3S)-2-(3,4-Dihydroxybenzyl)-2-Hydroxy-3-{[(2E)-3-(4-Hydroxy-3-Methoxyphenyl)-2-Propenoyl]Oxy}Succinic Acid

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Properties Simple | Detailed

Formula C21H20O11
IUPAC Name (2r,3s)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(e)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-butanedioic acid
Molecular Mass 448.377 g·mol−1
Heat of Formation -1712.3 ± 16.7 kJ·mol−1
Dipole Moment 3.53 ± 1.08 D
Volume 489.12 Å 3
Surface Area 426.9 Å 2
HOMO Energy -8.88 ± 0.55 eV
LUMO Energy -0.98 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,3s)-2-(3,4-dihydroxybenzyl)-2-hydroxy-3-[(e)-3-(4-hydroxy-3-methoxy-phenyl)acryloyl]oxy-succinic acid
  • (2r,3s)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(e)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-butanedioic acid
  • (2r,3s)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(e)-3-(4-hydroxy-3-methoxyphenyl)-1-oxoprop-2-enoxy]butanedioic acid
  • (2r,3s)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid
  • butanedioic acid, 2-((3,4-dihydroxyphenyl)methyl)-2-hydroxy-3-(((2e)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl)oxy)-, (2r,3s)-
  • butanedioic acid, 2-((3,4-dihydroxyphenyl)methyl)-2-hydroxy-3-((3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl)oxy)-, (s-(r*,s*(e)))-
  • cimicifugic acid a
CAS Number(s)
  • 205114-65-4
InChIKey LIJMMUDJSMCVDJ-ZHBFVYIWSA-N
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