6-Caffeoyl-D-glucose
Basic information
- CAS
10066-92-9- Standard SMILES
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COC(=O)/C=C/c1ccc(O)c(O)c1- InChIKey
QJLOZYUVIYIABJ-ALMBQQNPSA-N- Molecular formula
- C15H18O9
- Average molar mass
- 342.3 g/mol
- Monoisotopic mass
- 342.09508215
Names & identifiers
- Preferred name
- 6-Caffeoyl-D-glucose
- IUPAC
- [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Names & synonyms
6-Caffeoyl-D-glucose10066-92-9RefChem:1073847D-Glucose, 6-(3-(3,4-dihydroxyphenyl)-2-propenoate)glucose 6-caffeoateSCHEMBL38658023
Database identifiers
- CAS
10066-92-9- PubChem CID
- 44150232
Properties
Computed structural properties
- XLogP
- -1.5
- Topological polar surface area
- 165 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 9
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 439
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Compound notes
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