Basic information
- CAS
28876-11-1- Standard SMILES
N#CC(OC1OC(CO)C(O)C(O)C1O)=C(C=CC(=O)O)CC(=O)O- InChIKey
LABCALMTQNDOAI-UHFFFAOYSA-N- Molecular formula
- C14H17NO10
- Average molar mass
- 359.28 g/mol
- Monoisotopic mass
- 359.08524574
Names & identifiers
- Preferred name
- 4-[Cyano(hexopyranosyloxy)methylidene]hex-2-enedioic acid
- IUPAC
- 4-[cyano-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylidene]hex-2-enedioic acid
Names & synonyms
28876-11-1DTXSID0011583674-[cyano(hexopyranosyloxy)methylidene]hex-2-enedioic acid(2Z,4E)-4-[Cyano(I(2)-D-glucopyranosyloxy)methylene]-2-hexenedioic acid
Database identifiers
- CAS
28876-11-1- PubChem CID
- 100152
- DTXSID
DTXSID001158367
Properties
Computed structural properties
- XLogP
- -1.8
- Topological polar surface area
- 198 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 7
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 618
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…