(2S,3R,4S,5S,6R)-2-(3,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 304402
• Molecular Formular: C12H16O8
• Molecular Mass: 288.25064
• Monoisotopic Mass: 288.08451747
• SMILES: c1(cc(cc(c1)O)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)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C12H16O8/c13-4-8-9(16)10(17)11(18)12(20-8)19-7-2-5(14)1-6(15)3-7/h1-3,8-18H,4H2/t8-,9-,10+,11-,12-/m1/s1
• InChIKey: WXTPOHDTGNYFSB-RMPHRYRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-2-(3,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5S,6R)-2-(3,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: Phlorin

Database IDs

• CAS Number: 28217-60-9

CALCULATED PROPERTIES

• Acid pKa: 9.170842
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -1.2056103
• LogD (pH = 7.4): -1.2127745
• Log P: -1.2055182
• Molar Refractivity: 64.1451 cm^3
• Polarizability: 25.960356 Å^3
• Polar Surface Area: 139.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder