(2R)-2-phenyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile

• ChemBase ID: 305619
• Molecular Formular: C14H17NO6
• Molecular Mass: 295.28788
• Monoisotopic Mass: 295.10558727
• SMILES: c1c(cccc1)[C@H](C#N)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@H](c2ccccc2)C#N)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10+,11+,12-,13+,14+/m0/s1
• InChIKey: ZKSZEJFBGODIJW-GMDXDWKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-phenyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile
• IUPAC Traditional name: (R)-prunasin
• Synonyms: Prunasin

Database IDs

• CAS Number: 99-18-3

CALCULATED PROPERTIES

• Acid pKa: 12.207629
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.81705123
• LogD (pH = 7.4): -0.8170579
• Log P: -0.8170511
• Molar Refractivity: 70.0964 cm^3
• Polarizability: 28.165382 Å^3
• Polar Surface Area: 123.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 96.0