(1R,2R,7S,9S)-4-ethyl-12-methyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodec-4-en-3-one
Basic information
- CAS
616880-20-7- Standard SMILES
CCC1=CO[C@H]2C[C@@H]3CC[C@H]([C@H]2C1=O)N3C- InChIKey
PYFPDAKTFMQNSB-WHOHXGKFSA-N- Molecular formula
- C13H19NO2
- Average molar mass
- 221.29 g/mol
Names & identifiers
- Preferred name
- (1R,2R,7S,9S)-4-ethyl-12-methyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodec-4-en-3-one
- IUPAC
- (1R,2R,7S,9S)-4-ethyl-12-methyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodec-4-en-3-one
- English name
- Cyclohepta[b]pyran-5,8-imin-4(4aH)-one, 3-ethyl-5,6,7,8,9,9a-hexahydro-10-methyl-, (4aR,5R,8S,9aS)- (9CI)
- Molecular formula
- C13H19NO2
- Molecular weight
- 221.3
Names & synonyms
5,7-Ethano-4H-pyrano[3,2-c]pyridin-4-one, 3-ethyl-4a,5,6,7,8,8a-hexahydro-6-methyl-, (4aR,5R,7S,8aS)-Cyclohepta[b]pyran-5,8-imin-4(4aH)-one, 3-ethyl-5,6,7,8,9,9a-hexahydro-10-methyl-, (4aR,5R,8S,9aS)- (9CI)
Database identifiers
- CAS
616880-20-7
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 350
Physicochemical properties
- Boiling point
- 314.1 · 314.1±41.0 °C(Predicted)
- Density
- 1.093 · 1.093±0.06 g/cm3(Predicted)
- pka
- 9.63 · 9.63±0.40(Predicted)
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Compound notes
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