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

• ChemBase ID: 194367
• Molecular Formular: C12H14Cl2O6
• Molecular Mass: 325.14196
• Monoisotopic Mass: 324.01674353
• SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)Oc1c(cc(cc1)Cl)Cl
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2Cl)Cl)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C12H14Cl2O6/c13-5-1-2-7(6(14)3-5)19-12-11(18)10(17)9(16)8(4-15)20-12/h1-3,8-12,15-18H,4H2/t8-,9+,10+,11-,12-/m1/s1
• InChIKey: FMLFENLCSTYAST-YBXAARCKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250277
• PubChem CID: 5293140

CALCULATED PROPERTIES

• Acid pKa: 12.200072
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.6097017
• LogD (pH = 7.4): 0.6096949
• Log P: 0.60970175
• Molar Refractivity: 69.7929 cm^3
• Polarizability: 28.54021 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds