Dioscorine
(1R,4R,5S)-2,4'-dimethylspiro[2-azabicyclo[2.2.2]octane-5,2'-3H-pyran]-6'-one
Also Known As: DIOSCOREINUM|DIOSCORINE [MI]|DIOSCORINE [HSDB]|DIOSCOREINUM [HPUS]|(1R)-1-hydroxy-3,6-dioxabicyclo<3.2.1>octan-2-one|Spiro(2-azabicyclo(2.2.2)octane-5,2'-(2H)pyran)-6'(3'H)-one, 2,4'-dimethyl-, (1R-(1alpha,4alpha,5alpha))-|(1R,4R,5S)-2,4'-dimethylspiro[2-azabicyclo[2.2.2]octane-5,2'-3H-pyran]-6'-one|(1R,2S,4R)-4',5-Dimethylspiro[5-azabicyclo[2.2.2]octane-2,2'-pyran]-6'(3'H)-one|(1R-(1.ALPHA.,4.ALPHA.,5.ALPHA.))-2,4'-DIMETHYLSPIRO(2-AZABICYCLO(2.2.2)OCTANE-5,2'-(2H)PYRAN)-6'(3'H)-ONE|(1R-(1alpha,4alpha,5alpha))-2,4'-DIMETHYLSPIRO(2-AZABICYCLO(2.2.2)OCTANE-5,2'-(2H)PYRAN)-6'(3'H)-ONE|[1R-(1alpha,4alpha,5alpha)]-2,4'-dimethylspiro[2-azabicyclo[2.2.2]octane-5,2'-[2H]pyran]-6'(3'H)-one|Spiro[2-azabicyclo[2.2.2]octane-5,2'-[2H]pyran]- 6'(3'H)-one,2,4'-dimethyl-,(1R,4R,5S)-|Spiro[2-azabicyclo[2.2.2]octane-5,2'-[2H]pyran]-6'(3'H)-one, 2,4'-dimethyl-, [1R-(1.alpha.,4.alpha.,5.alpha.)]-
| Molecular Formula | C13H19NO2 |
|---|---|
| Molecular Weight | 221.14159 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 29.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 221.14159 |
| Monoisotopic Mass | 221.14159 |
| Heavy Atoms | 16 |
| Complexity | 363.0 |
Chemical Identifiers
| CAS Number | 3329-91-7 |
|---|---|
| SMILES | CC1=CC(=O)O[C@@]2(C1)C[C@H]3CC[C@@H]2CN3C |
| InChIKey | YBQKKTNDAXVYGX-WZRBSPASSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Dioscorine (CAS 3329-91-7), with molecular formula C13H19NO2 and molecular weight 221.14159 g/mol. IUPAC: (1R,4R,5S)-2,4'-dimethylspiro[2-azabicyclo[2.2.2]octane-5,2'-3H-pyran]-6'-one.