Acetylallopseudocodeine
Basic information
- CAS
63732-60-5- Standard SMILES
COc1ccc2c3c1O[C@H]1C=C[C@@H](OC(C)=O)[C@H]4[C@@H](C2)N(C)CC[C@@]341- InChIKey
BYUOHQHEMAZVPI-WPOPLXQKSA-N- Molecular formula
- C20H23NO4
- Average molar mass
- 341.4 g/mol
- Monoisotopic mass
- 341.16270821
Names & identifiers
- Preferred name
- Acetylallopseudocodeine
- IUPAC
- [(4R,4aR,5R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl] acetate
- English name
- 6,7-Didehydro-4,5α-epoxy-3-methoxy-17-methylmorphinan-8α-ol acetate
- Molecular formula
- C20H23NO4
- Molecular weight
- 341.4
Names & synonyms
AcetylallopseudocodeineAllopseudocodeine, acetyl-63732-60-5DTXSID90213167Morphinan-8-alpha-ol, 6,7-didehydro-4,5-alpha-epoxy-3-methoxy-17-methyl-, acetateRefChem:317009DTXCID901356586,7-Didehydro-4,5alpha-epoxy-3-methoxy-17-methylmorphinan-8alpha-ol acetateDB-2637413-Methoxy-17-methyl-5alpha-6,7-didehydro-4,5-epoxymorphinan-8alpha-yl acetate6,7-Didehydro-4,5α-epoxy-3-methoxy-17-methylmorphinan-8α-ol acetateMorphinan-8-ol, 6,7-didehydro-4,5-epoxy-3-methoxy-17-methyl-, acetate (ester), (5α,8α)- (9CI)
Database identifiers
- CAS
63732-60-5- PubChem CID
- 5745705
- DTXSID
DTXSID90213167- Nikkaji
- J66.335B
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 48 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 607
Physicochemical properties
- Boiling point
- 455.615 · 455.615±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.31 · 1.310±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.94 · 7.940±0.40(predicted)
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Related reactions
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Compound notes
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