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

• ChemBase ID: 305050
• Molecular Formular: C14H17NO7
• Molecular Mass: 311.28728
• Monoisotopic Mass: 311.10050189
• SMILES: c1c(ccc(c1)O)[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](c2ccc(cc2)O)C#N)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10+,11+,12-,13+,14+/m0/s1
• InChIKey: NVLTYOJHPBMILU-GMDXDWKASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21401-21-8

CALCULATED PROPERTIES

• Acid pKa: 9.456334
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -1.1206642
• LogD (pH = 7.4): -1.1243923
• Log P: -1.1206164
• Molar Refractivity: 72.0773 cm^3
• Polarizability: 28.835571 Å^3
• Polar Surface Area: 143.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder