Basic information
- CAS
56222-79-8- Standard SMILES
C[C@@H]1Cc2c(Cl)cc(C(=O)N3CCC[C@H]3C(=O)O)c(O)c2C(=O)O1- InChIKey
OHZVDZWNWXFDPJ-HQJQHLMTSA-N- Molecular formula
- C16H16ClNO6
- Average molar mass
- 353.75 g/mol
- Monoisotopic mass
- 353.0666149
Names & identifiers
- Preferred name
- Proline, 1-((5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-
- IUPAC
- (2S)-1-[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]pyrrolidine-2-carboxylic acid
Names & synonyms
Proline, 1-((5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-56222-79-81-((5-Chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)prolineSCHEMBL29619853DTXSID902047771-[(3R)-5-Chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]-L-proline
Database identifiers
- CAS
56222-79-8- PubChem CID
- 198344
- DTXSID
DTXSID90204777
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 555
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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