beta-Isoket
Basic information
- CAS
76847-47-7- Standard SMILES
Cc1ccc(Cl)c(OCC(O)CNC(C)(C)C)c1.O=[N+]([O-])[C@@H]1CC2O[C@@H]([N+](=O)[O-])CC2O1- InChIKey
GVPLRPFNZJIGFI-UQNSWKDWSA-N- Molecular formula
- C20H30ClN3O8
- Average molar mass
- 475.9 g/mol
- Monoisotopic mass
- 475.1721426
Names & identifiers
- Preferred name
- beta-Isoket
- IUPAC
- 1-(tert-butylamino)-3-(2-chloro-5-methylphenoxy)propan-2-ol;(2R,5S)-2,5-dinitro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
- English name
- beta-isoket
- Molecular formula
- C20H30ClN3O8
- Molecular weight
- 475.9205
Names & synonyms
Betaisoketulbeta-Isoket76847-47-7RefChem:917080D-Glucitol, 1,4-3,6-dianhydro-, dinitrate, mixt. with 1-(2-chloro-5-methylphenoxy)-3-((1,1-dimethylethyl)amino)-2-propanol
Database identifiers
- CAS
76847-47-7- PubChem CID
- 129010898
Properties
Computed structural properties
- Topological polar surface area
- 152 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 485
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Related reactions
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Compound notes
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