(S)-(-)-Rosmarinic Acid

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Properties Simple | Detailed

Formula C18H16O8
IUPAC Name (2s)-3-(3,4-dihydroxyphenyl)-2-[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-propanoic acid
Molecular Mass 360.315 g·mol−1
Heat of Formation -1198.6 ± 16.7 kJ·mol−1
Dipole Moment 3.57 ± 1.08 D
Volume 406.71 Å 3
Surface Area 358.53 Å 2
HOMO Energy -8.85 ± 0.55 eV
LUMO Energy -1.03 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-3-(3,4-dihydroxyphenyl)-2-[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid
  • (2s)-3-(3,4-dihydroxyphenyl)-2-[(e)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]propanoic acid
  • (2s)-3-(3,4-dihydroxyphenyl)-2-[(e)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-propionic acid
  • (2s)-3-(3,4-dihydroxyphenyl)-2-[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-propanoic acid
  • (2s)-3-(3,4-dihydroxyphenyl)-2-[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
  • 3-(3,4-dihydroxy-phenyl)-acrylic acid 1-carboxy-2-(3,4-dihydroxy-phenyl)-ethyl ester
  • 3-(3,4-dihydroxyphenyl)-2-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid
  • benzenepropanoic acid, alpha-[[(2e)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3,4-dihydroxy-
  • rosmarinate
CAS Number(s)
  • 537-15-5
InChIKey DOUMFZQKYFQNTF-GIZXNFQBSA-N
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