Basic information
- Standard SMILES
O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O- InChIKey
CWVRJTMFETXNAD-UHFFFAOYSA-N- Molecular formula
- C16H18O9
- Average molar mass
- 354.31 g/mol
- Monoisotopic mass
- 354.09508215
Overview
3-[3-(3,4-Dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid has been reported in Salvia miltiorrhiza, Camellia sinensis, and other organisms with data available.
Names & identifiers
- Preferred name
- 3-((3-(3,4-Dihydroxyphenyl)prop-2-enoyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acid
- IUPAC
- 3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
Names & synonyms
DTXSID808593363-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid3-((3-(3,4-Dihydroxyphenyl)prop-2-enoyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acidRefChem:1066290DTXCID808097153-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acidorb1221665SCHEMBL12304891,3,4,5-tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate)YCC44306s2280s9136
Show more names
NS00079336Isochlorogenic acid, AIDS032055, AIDS-032055, CID73081, NSC407297, 534-61-2, Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4S,5R)-
Database identifiers
- PubChem CID
- 348159
- DTXSID
DTXSID80859336
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 165 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 534
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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