Basic information
- CAS
73522-91-5- Standard SMILES
COc1ccc2nccc(C(O)C3CC4CCN3CC4C(O)CO)c2c1- InChIKey
RPKYUNIXMGUACR-UHFFFAOYSA-N- Molecular formula
- C20H26N2O4
- Average molar mass
- 358.4 g/mol
- Monoisotopic mass
- 358.18925731
Overview
urinary quinine metabolite; RN given refers to (8 alpha,9R,10R)-isomer; structure in first source
Names & identifiers
- Preferred name
- Quinine-10,11-dihydrodiol
- IUPAC
- 1-[6-[hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethane-1,2-diol
Names & synonyms
Quinine-10,11-dihydrodiolRefChem:17821273522-91-5DTXSID609942941-[6-[hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethane-1,2-diol6'-Methoxy-10,11-dihydrocinchonan-9,10,11-triolCinchoran-9,10,11-triol, 10,11-dihydro-6'-methoxy-, (8alpha,9R,10R)-
Database identifiers
- CAS
73522-91-5- PubChem CID
- 175494
- DTXSID
DTXSID60994294
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 86.1 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 479
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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