Methyl 4-caffeoylquinate

Base Information

• Chemical Name: Methyl 4-caffeoylquinate
• CAS No.: 123372-74-7
• Molecular Formula: C17H20O9
• Molecular Weight: 368.3
• DSSTox Substance ID: DTXSID001290347
• Nikkaji Number: J2.164.589C
• Wikidata: Q110184589
• ChEMBL ID: CHEMBL2349426
• Mol file: 123372-74-7.mol

Synonyms:Methyl 4-caffeoylquinate;123372-74-7;methyl (3R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylate;Cryptochlorogenic acid methyl ester;4-O-Caffeoylquinic acid methyl ester;CHEMBL2349426;CHEBI:145092;DTXSID001290347;AKOS040762044

Chemical Property of Methyl 4-caffeoylquinate

Chemical Property:

• XLogP3: -0.1
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 368.11073221
• Heavy Atom Count: 26
• Complexity: 534

Purity/Quality:

≥98% ^*data from raw suppliers

Methyl4-caffeoylquinate ^*data from reagent suppliers

Safty Information:

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MSDS Files:

Useful:

• Canonical SMILES: COC(=O)C1(CC(C(C(C1)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
• Isomeric SMILES: COC(=O)C1(C[C@H](C([C@@H](C1)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O

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