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

• ChemBase ID: 306173
• Molecular Formular: C14H18O9
• Molecular Mass: 330.28732
• Monoisotopic Mass: 330.09508216
• SMILES: c1c(cc(c(c1O)C(=O)C)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C14H18O9/c1-5(16)10-7(17)2-6(3-8(10)18)22-14-13(21)12(20)11(19)9(4-15)23-14/h2-3,9,11-15,17-21H,4H2,1H3/t9-,11-,12+,13-,14-/m1/s1
• InChIKey: ARYSAKCPIBLSDO-RGCYKPLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,6-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethanone
• Synonyms: Phloracetophenone 4'-O-glucoside

Database IDs

• CAS Number: 5027-30-5

CALCULATED PROPERTIES

• Acid pKa: 8.8470955
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -0.34806442
• LogD (pH = 7.4): -0.36301494
• Log P: -0.34787074
• Molar Refractivity: 74.5479 cm^3
• Polarizability: 29.734491 Å^3
• Polar Surface Area: 156.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder