1-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethan-1-one

• ChemBase ID: 128977
• Molecular Formular: C14H18O7
• Molecular Mass: 298.28852
• Monoisotopic Mass: 298.10525292
• SMILES: CC(=O)c1ccc(cc1)OC1C(C(C(C(O1)CO)O)O)O
• Canonical SMILES: OCC1OC(Oc2ccc(cc2)C(=O)C)C(C(C1O)O)O
• InChI: InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3
• InChIKey: GOZCEKPKECLKNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethan-1-one
• IUPAC Traditional name: picein
• Synonyms: L-picein; Ameliaroside; Picein

Database IDs

• CAS Number: 530-14-3
• PubChem SID: 162223279
• PubChem CID: 539591; 92123
• Chemspider ID: 83169
• Wikipedia Title: Picein

CALCULATED PROPERTIES

• Acid pKa: 12.200102
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.0407401
• LogD (pH = 7.4): -1.0407469
• Log P: -1.0407401
• Molar Refractivity: 70.5861 cm^3
• Polarizability: 28.37598 Å^3
• Polar Surface Area: 116.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true