(+)-Lithospermic Acid

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Properties Simple | Detailed

Formula C27H22O12
IUPAC Name (2s,3s)-4-[(e)-3-[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-prop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carboxylic acid
Molecular Mass 538.456 g·mol−1
Heat of Formation -1825.2 ± 16.7 kJ·mol−1
Dipole Moment 2.55 ± 1.08 D
Volume 586.28 Å 3
Surface Area 443.54 Å 2
HOMO Energy -8.63 ± 0.55 eV
LUMO Energy -0.61 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s)-2-(3,4-dihydroxyphenyl)-4-[(e)-3-[(1r)-1-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-2-oxo-ethoxy]-3-oxo-prop-1-enyl]-7-hydroxy-2,3-dihydrobenzofuran-3-carboxylic acid
  • (2s,3s)-2-(3,4-dihydroxyphenyl)-4-[(e)-3-[(1r)-1-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-2-oxoethoxy]-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydrobenzofuran-3-carboxylic acid
  • (2s,3s)-2-(3,4-dihydroxyphenyl)-4-[(e)-3-[(2r)-3-(3,4-dihydroxyphenyl)-1-hydroxy-1-oxo-propan-2-yl]oxy-3-oxo-prop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid
  • (2s,3s)-2-(3,4-dihydroxyphenyl)-4-[(e)-3-[(2r)-3-(3,4-dihydroxyphenyl)-1-hydroxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid
  • (2s,3s)-4-[(e)-3-[(1r)-1-(3,4-dihydroxybenzyl)-2-hydroxy-2-keto-ethoxy]-3-keto-prop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carboxylic acid
  • 3-benzofurancarboxylic acid, 4-(3-(1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxo-1-propenyl)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-
  • 4-(3-(1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxo-1-propenyl)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-3-benzofurancarboxylic acid
  • 4-{(e)-2-[1-carboxy-2-(3,4-dihydroxy-phenyl)-ethoxycarbonyl]-vinyl}-2-(3,4-dihydroxy-phenyl)-7-hydroxy-2,3-dihydro-benzofuran-3-carboxylic acid
CAS Number(s)
  • 11075-67-5
  • 54814-35-6
InChIKey UJZQBMQZMKFSRV-RGKBJLTCSA-N
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