(2R)-3-(3,4-Dihydroxyphenyl)-2-({(2E)-3-[3-(β-D-Glucopyranosyloxy)-4-Hydroxyphenyl]-2-Propenoyl}Oxy)Propanoic Acid

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Properties Simple | Detailed

Formula C24H26O13
IUPAC Name (2r)-3-(3,4-dihydroxyphenyl)-2-[(e)-3-[4-hydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]prop-2-enoyl]oxy-propanoic acid
Molecular Mass 522.455 g·mol−1
Heat of Formation -2106.6 ± 16.7 kJ·mol−1
Dipole Moment 7.72 ± 1.08 D
Volume 581.02 Å 3
Surface Area 498.56 Å 2
HOMO Energy -8.95 ± 0.55 eV
LUMO Energy -1.14 ± eV
Point Group Symmetry C1
Synonyms
  • (2r)-3-(3,4-dihydroxyphenyl)-2-[(e)-3-[4-hydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]prop-2-enoyl]oxy-propanoic acid
  • (2r)-3-(3,4-dihydroxyphenyl)-2-[(e)-3-[4-hydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxypropanoic acid
  • (2r)-3-(3,4-dihydroxyphenyl)-2-[(e)-3-[4-hydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]prop-2-enoyl]oxy-propanoic acid
  • (2r)-3-(3,4-dihydroxyphenyl)-2-[(e)-3-[4-hydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]acryloyl]oxy-propionic acid
  • (2r)-3-(3,4-dihydroxyphenyl)-2-[(e)-3-[4-hydroxy-3-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]-1-oxoprop-2-enoxy]propanoic acid
  • (r-(e))-alpha-((3-(3-(beta-d-glucopyranosyloxy)-4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)-3,4-dihydroxybenzenepropanoic acid
  • benzenepropanoic acid, alpha-((3-(3-(beta-d-glucopyranosyloxy)-4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)-3,4-dihydroxy-, (r-(e))-
  • salviaflaside
CAS Number(s)
  • 178895-25-5
InChIKey DSMWJDJWYGMEBO-PRFRQLEPSA-N
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