Basic information
- CAS
112924-40-0- Standard SMILES
C[C@@H](C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1- InChIKey
FMHXTOVNUBYPFK-MQAJGHQPSA-N- Molecular formula
- C22H20ClNO9
- Average molar mass
- 477.8 g/mol
- Monoisotopic mass
- 477.0826589
Names & identifiers
- Preferred name
- (R)-Benoxaprofen glucuronide
- IUPAC
- (2S,3S,4S,5R,6S)-6-[(2R)-2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Names & synonyms
(R)-Benoxaprofen glucuronide112924-40-0beta-D-Glucopyranuronic acid, 1-(2-(4-chlorophenyl)-alpha-methyl-5-benzoxazoleacetate), (R)-
Database identifiers
- CAS
112924-40-0- PubChem CID
- 188705
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 160 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 6
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 718
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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