rel-(4aR,8aS)-8a-(2,2-Difluoro-6-nitro-1,3-benzodioxol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
Basic information
- CAS
1220330-13-1- Standard SMILES
NC1=N[C@@]2(c3cc([N+](=O)[O-])cc4c3OC(F)(F)O4)COCC[C@H]2CS1- InChIKey
KMZSEPQWRKXUKI-CPFSXVBKSA-N- Molecular formula
- C14H13F2N3O5S
- Average molar mass
- 373.33 g/mol
- Monoisotopic mass
- 373.05439802
Names & identifiers
- Preferred name
- rel-(4aR,8aS)-8a-(2,2-Difluoro-6-nitro-1,3-benzodioxol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
- IUPAC
- (4aR,8aS)-8a-(2,2-difluoro-6-nitro-1,3-benzodioxol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
Names & synonyms
DTXSID7011060741220330-13-1rel-(4aR,8aS)-8a-(2,2-Difluoro-6-nitro-1,3-benzodioxol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
Database identifiers
- CAS
1220330-13-1- PubChem CID
- 165367173
- DTXSID
DTXSID701106074
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 137 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 1
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 604
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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