Diacetylsupinine

HCID 190040

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Basic information

CAS: 78472-05-6
Standard SMILES: CC(=O)O[C@H](C)[C@](OC(C)=O)(C(=O)OCC1=CCN2CCC[C@@H]12)C(C)C
InChIKey: POAXFJFSZNEOSZ-FMEYXAORSA-N
Molecular formula: C19H29NO6
Average molar mass: 367.4 g/mol
Monoisotopic mass: 367.19948764

Names & identifiers

Preferred name: Diacetylsupinine
IUPAC: [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-acetyloxy-2-[(1R)-1-acetyloxyethyl]-3-methylbutanoate

Names & synonyms

Diacetylsupinine78472-05-6Supinine diacetateDTXSID30229101[(7aS)-2,3,5,7a-Tetrahydro-1H-pyrrolizin-7-yl]methyl (2S,3R)-2,3-bis(acetyloxy)-2-(propan-2-yl)butanoate

Database identifiers

CAS: 78472-05-6
PubChem CID: 190040
DTXSID: DTXSID30229101

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 82.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 10
Heavy atoms: 26
Formal charge: 0
Complexity: 599

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