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

• ChemBase ID: 304034
• Molecular Formular: C21H24O10
• Molecular Mass: 436.40926
• Monoisotopic Mass: 436.13694697
• SMILES: c1(cc(c(c(c1)O)C(=O)CCc1ccc(cc1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)CCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-23,25-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
• InChIKey: GSTCPEBQYSOEHV-QNDFHXLGSA-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)-3-(4-hydroxyphenyl)propan-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)-3-(4-hydroxyphenyl)propan-1-one
• Synonyms: p-Phlorizin; Trilobatin

Database IDs

• CAS Number: 4192-90-9

CALCULATED PROPERTIES

• Acid pKa: 8.749097
• H Acceptors: 10
• H Donor: 7
• LogD (pH = 5.5): 1.6272296
• LogD (pH = 7.4): 1.6084553
• Log P: 1.6274724
• Molar Refractivity: 105.8517 cm^3
• Polarizability: 41.6714 Å^3
• Polar Surface Area: 177.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 99.0