(E)-chlorogenic acid

Also known as 3-(3,4-Dihydroxycinnamoyl)quinic acid, 3-Caffeoylquinic acid, 3-O-Caffeoylquinic acid, 5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid, trans-5-O-Caffeoyl-D-quinate, Caffeoyl quinic acid, (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid, (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-1,4,5-trihydroxy-1-cyclohexanecarboxylic acid

chemical compound

Chemical data

Formula: C16H18O9
Molecular weight: 354.31 g/mol
IUPAC name: (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
SMILES: C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
InChIKey: CWVRJTMFETXNAD-JUHZACGLSA-N
XLogP: -0.4
Polar surface area: 165 Å²
H-bond donors: 6
H-bond acceptors: 9
Formal charge: 0

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Research

2 papers

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Wikidata facts

Has part: carbon
Mass: 354.095082

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chemical formula: C₁₆H₁₈O₉
canonical SMILES: C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
isomeric SMILES: C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
found in taxon: Calendula officinalis
Commons category: Chlorogenic acids
melting point: 208
density: 1.28

Sources (5)

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