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

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Properties Simple | Detailed

Formula C20H18O10
IUPAC Name (2r,3s)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-butanedioic acid
Molecular Mass 418.351 g·mol−1
Heat of Formation -1587.4 ± 16.7 kJ·mol−1
Dipole Moment 3.19 ± 1.08 D
Volume 456.69 Å 3
Surface Area 394.74 Å 2
HOMO Energy -8.99 ± 0.55 eV
LUMO Energy -1.04 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,3s)-2-(3,4-dihydroxybenzyl)-2-hydroxy-3-[(e)-3-(4-hydroxyphenyl)acryloyl]oxy-succinic acid
  • (2r,3s)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(e)-3-(4-hydroxyphenyl)-1-oxoprop-2-enoxy]butanedioic acid
  • (2r,3s)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-butanedioic acid
  • butanedioic acid, 2-((3,4-dihydroxyphenyl)methyl)-2-hydroxy-3-(((2e)-3-(4-hydroxyphenyl)-1-2-propenyl)oxy)-, (2r,3s)-
  • butanedioic acid, 2-((3,4-dihydroxyphenyl)methyl)-2-hydroxy-3-((3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (s-(r*,s*-(e)))-
  • cimicifugic acid c
CAS Number(s)
  • 205114-67-6
InChIKey NIDSBIYSGNHVDL-ZUVWSUMTSA-N
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