2-phenyl-2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]acetonitrile

• ChemBase ID: 130141
• Molecular Formular: C19H25NO10
• Molecular Mass: 427.4025
• Monoisotopic Mass: 427.14784601
• SMILES: C1C(C(C(C(O1)OCC1C(C(C(C(O1)OC(C#N)c1ccccc1)O)O)O)O)O)O
• Canonical SMILES: N#CC(c1ccccc1)OC1OC(COC2OCC(C(C2O)O)O)C(C(C1O)O)O
• InChI: InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2
• InChIKey: YYYCJNDALLBNEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]acetonitrile
• IUPAC Traditional name: vicianin
• Synonyms: (R)-vicianin; 6-O-arabinopyranosylglucopyranoside; ?-Vicianoside; Vicianin

Database IDs

• CAS Number: 155-57-7
• PubChem SID: 162224425
• PubChem CID: 656493; 4475723
• Wikipedia Title: Vicianin

CALCULATED PROPERTIES

• Acid pKa: 11.926553
• H Acceptors: 11
• H Donor: 6
• LogD (pH = 5.5): -1.957552
• LogD (pH = 7.4): -1.9575647
• Log P: -1.9575518
• Molar Refractivity: 96.5472 cm^3
• Polarizability: 39.438934 Å^3
• Polar Surface Area: 182.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false