2-(3-Hydroxyphenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile
Basic information
- CAS
645-02-3- Standard SMILES
N#CC(OC1OC(CO)C(O)C(O)C1O)c1cccc(O)c1- InChIKey
KCVXNPDAHDGXFD-UHFFFAOYSA-N- Molecular formula
- C14H17NO7
- Average molar mass
- 311.29 g/mol
- Monoisotopic mass
- 311.10050188
Names & identifiers
- Preferred name
- 2-(3-Hydroxyphenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile
- IUPAC
- 2-(3-hydroxyphenyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile
- English name
- (S)-α-(β-D-Glucopyranosyloxy)-3-hydroxybenzeneacetonitrile
- Molecular formula
- C14H17NO7
- Molecular weight
- 311.29
Names & synonyms
Zierin(S)-α-(β-D-Glucopyranosyloxy)-3-hydroxybenzeneacetonitrileBenzeneacetonitrile, α-(β-D-glucopyranosyloxy)-3-hydroxy-, (αS)-
Database identifiers
- CAS
645-02-3- PubChem CID
- 4479458
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 143 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 411
Physicochemical properties
- Melting point
- 156 °C · 156 °C
- Boiling point
- 599.555 · 599.555±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.562 · 1.562±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.295 · 9.295±0.10(predicted)
- FDA UNII
- 9 AS77VIF6N · 9AS77VIF6N
Chemistry & industry
Additional notes
DefinitionChEBI: Zierin is a cyanogenic glycoside.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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