(2R,3S)-2-(3,4-Dihydroxybenzyl)-2-Hydroxy-3-{[(2E)-3-(3-Hydroxy-4-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-(3-hydroxy-4-methoxy-phenyl)prop-2-enoyl]oxy-butanedioic acid
Molecular Mass 448.377 g·mol−1
Heat of Formation -1712.7 ± 16.7 kJ·mol−1
Dipole Moment 4.07 ± 1.08 D
Volume 489.89 Å 3
Surface Area 426.48 Å 2
HOMO Energy -8.88 ± 0.55 eV
LUMO Energy 1.95 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,3s)-2-(3,4-dihydroxybenzyl)-2-hydroxy-3-[(e)-3-(3-hydroxy-4-methoxy-phenyl)acryloyl]oxy-succinic acid
  • (2r,3s)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(e)-3-(3-hydroxy-4-methoxy-phenyl)prop-2-enoyl]oxy-butanedioic acid
  • (2r,3s)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(e)-3-(3-hydroxy-4-methoxyphenyl)-1-oxoprop-2-enoxy]butanedioic acid
  • (2r,3s)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(e)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid
  • butanedioic acid, 2-9(3,4-dihydroxyphenyl)methyl)-2-hydroxy-3-(((2e)-3-(3-hydroxy-4-methoxyphenyl)-1-oxo-2-propenyl)oxy)-, (2r,3s)-
  • butanedioic acid, 2-9(3,4-dihydroxyphenyl)methyl)-2-hydroxy-3-((3-(3-hydroxy-4-methoxyphenyl)-1-oxo-2-propenyl)oxy)-, (s-(r*,s*(e)))-
  • cimicifugic acid b
CAS Number(s)
  • 205114-66-5
InChIKey YVHLLZXSGPDXOA-ZHBFVYIWSA-N
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