butyl (3R,5R)-1,3,5-trihydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate
Basic information
- CAS
214353-01-2- Standard SMILES
CCCCOC(=O)C1(O)C[C@@H](O)C(OC(=O)/C=C/c2ccc(O)c(OC)c2)[C@H](O)C1- InChIKey
CFSGXVCRNZCANZ-IBYCLIHOSA-N- Molecular formula
- C21H28O9
- Average molar mass
- 424.4 g/mol
- Monoisotopic mass
- 424.17333247
Names & identifiers
- Preferred name
- butyl (3R,5R)-1,3,5-trihydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate
- IUPAC
- trans-butyl (3R,5R)-1,3,5-trihydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate
Names & synonyms
Hycandinic acid ester-2214353-01-2butyl (3R,5R)-1,3,5-trihydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate4-O-Feruloylquinic acid butyl esterCyclohexanecarboxylic acid, 1,3,5-trihydroxy-4-(((2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl)oxy)-, butyl ester, (1alpha,3R,4alpha,5R)-
Database identifiers
- CAS
214353-01-2- PubChem CID
- 6440344
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 143 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 10
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 593
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Compound notes
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