[(1S,3R,5R,6S)-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate
Basic information
- CAS
47295-99-8- Standard SMILES
C/C=C(\C)C(=O)O[C@@H]1C[C@H]2C[C@H](OC(=O)/C(C)=C/C)[C@@H](C1)N2C- InChIKey
MJJVORBCNQQRMU-VDKGTLNTSA-N- Molecular formula
- C18H27NO4
- Average molar mass
- 321.4 g/mol
- Monoisotopic mass
- 321.19400834
Overview
[(1S,3R,5R,6S)-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate has been reported in Datura inoxia and Datura stramonium with data available.
Names & identifiers
- Preferred name
- [(1S,3R,5R,6S)-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate
- IUPAC
- [(1S,3R,5R,6S)-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate
Names & synonyms
3,6-Ditigloyloxytropane47295-99-82-Butenoic acid, 2-methyl-, 8-methyl-8-azabicyclo(3.2.1)octane-3,6-diyl ester, (1alpha,3beta(E),5alpha,6alpha,(E))-
Database identifiers
- CAS
47295-99-8- PubChem CID
- 6452084
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 537
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Related reactions
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Compound notes
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