Benzeneacetonitrile, alpha-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-

HCID 39999

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Basic information

CAS: 51371-34-7
Standard SMILES: N#CC(O[C@@H]1OC(CO[C@@H]2OC(CO)[C@@H](O)C(O)C2O)[C@@H](O)C(O)C1O)c1ccccc1
InChIKey: XUCIJNAGGSZNQT-TUOMJYDBSA-N
Molecular formula: C20H27NO11
Average molar mass: 457.4 g/mol
Monoisotopic mass: 457.15841068

Names & identifiers

Preferred name: Benzeneacetonitrile, alpha-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-
IUPAC: 2-phenyl-2-[(2R,5S)-3,4,5-trihydroxy-6-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile

Names & synonyms

D,L-AmygdalinIsoamygdalinNSC 251222D,L-MANDELONITRILE, beta-D-GENTIOBIOSIDED,L-Mandelonitrile beta-D-glucosido-6-beta-glucosideBenzeneacetonitrile, alpha-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-51371-34-7RefChem:324339Benzeneacetonitrile, alpha-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-(9CI)SCHEMBL31398444SCHEMBL31398446

Database identifiers

CAS: 51371-34-7
PubChem CID: 39999

Properties

Computed structural properties

XLogP: -2.7
Topological polar surface area: 202 Å²
Hydrogen bond donors: 7
Hydrogen bond acceptors: 12
Rotatable bonds: 7
Heavy atoms: 32
Formal charge: 0
Complexity: 638

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