[(4R,4aR,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2,2,3,3,3-pentafluoropropanoate
Basic information
- CAS
139933-51-0- Standard SMILES
CN1CC[C@]23c4c5ccc(OC(=O)C(F)(F)C(F)(F)F)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5- InChIKey
QQCIFZBKYOPQAV-YYNKCLGXSA-N- Molecular formula
- C20H18F5NO4
- Average molar mass
- 431.4 g/mol
- Monoisotopic mass
- 431.11559887
Names & identifiers
- Preferred name
- [(4R,4aR,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2,2,3,3,3-pentafluoropropanoate
- IUPAC
- [(4R,4aR,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2,2,3,3,3-pentafluoropropanoate
Names & synonyms
Hydromorphone, pentafluoropropionateQQCIFZBKYOPQAV-YYNKCLGXSA-NDTXSID701353328[(4R,4aR,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2,2,3,3,3-pentafluoropropanoate139933-51-0
Database identifiers
- CAS
139933-51-0- PubChem CID
- 160487474
- DTXSID
DTXSID701353328
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 3
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 773
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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