Basic information
- CAS
63702-80-7- Standard SMILES
N#CC1CC2OC1CC(=O)C2(O)c1occc(=O)c1O- InChIKey
CLGSIQRXIBJIKG-UHFFFAOYSA-N- Molecular formula
- C13H11NO6
- Average molar mass
- 277.23 g/mol
- Monoisotopic mass
- 277.05863707
Names & identifiers
- Preferred name
- 2-Hydroxy-2-(3-hydroxy-4-oxopyran-2-yl)-3-oxo-8-oxabicyclo[3.2.1]octane-6-carbonitrile
- IUPAC
- 2-hydroxy-2-(3-hydroxy-4-oxopyran-2-yl)-3-oxo-8-oxabicyclo[3.2.1]octane-6-carbonitrile
Names & synonyms
NSC30553463702-80-72-Hydroxy-2-(3-hydroxy-4-oxo-4H-pyran-2-yl)-3-oxo-8-oxabicyclo[3.2.1]octane-6-carbonitrile2-hydroxy-2-(3-hydroxy-4-oxo-pyran-2-yl)-3-oxo-8-oxabicyclo[3.2.1]octane-6-carbonitrile2-hydroxy-2-(3-hydroxy-4-oxopyran-2-yl)-3-oxo-8-oxabicyclo[3.2.1]octane-6-carbonitrileDTXSID60316679NSC-305534DS-004178
Database identifiers
- CAS
63702-80-7- PubChem CID
- 328089
- DTXSID
DTXSID60316679
Properties
Computed structural properties
- XLogP
- -1.5
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 612
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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