3,6-Dibutanoylmorphine
Basic information
- CAS
66641-03-0- Standard SMILES
CCCC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(=O)CCC)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341- InChIKey
DOTAVBXFXPVSAS-OAQLGNTPSA-N- Molecular formula
- C25H31NO5
- Average molar mass
- 425.5 g/mol
- Monoisotopic mass
- 425.22022309
Overview
synthetic diester of morphine
Names & identifiers
- Preferred name
- 3,6-Dibutanoylmorphine
- IUPAC
- [(4R,4aR,7S,7aR,12bS)-9-butanoyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] butanoate
- English name
- 3,6-dibutanoylmorphine
- Molecular formula
- C25H31NO5
- Molecular weight
- 425.52
Names & synonyms
3,6-Dibutanoylmorphine66641-03-0DTXSID80985220RefChem:91730DTXCID201412418DibutyrylmorphineMorphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, dibutanoate (ester)SCHEMBL19463540[(4R,4aR,7S,7aR,12bS)-9-butanoyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] butanoate17-Methyl-5alpha,6alpha-7,8-didehydro-4,5-epoxymorphinan-3,6-diyl dibutanoateMorphine 3,6-dibutyrate7,8-Didehydro-4,5α-epoxy-17-methylmorphinan-3,6α-diol 3,6-dibutanoate
Show more names
Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl- (5α,6α)-, 3,6-dibutanoate
Database identifiers
- CAS
66641-03-0
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 65.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 752
Physicochemical properties
- Boiling point
- 536.161 · 536.161±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.258 · 1.258±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.772 · 7.772±0.40(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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