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

• ChemBase ID: 188486
• Molecular Formular: C12H15ClO6
• Molecular Mass: 290.6969
• Monoisotopic Mass: 290.05571588
• SMILES: [C@@H]1(C([C@@H]([C@H](C(O1)CO)O)O)O)Oc1cc(Cl)ccc1
• Canonical SMILES: OCC1O[C@@H](Oc2cccc(c2)Cl)C([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C12H15ClO6/c13-6-2-1-3-7(4-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5H2/t8?,9-,10+,11?,12+/m0/s1
• InChIKey: YLHUCWGBYLKMNO-AUCPDYOHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244396
• PubChem CID: 16397110

CALCULATED PROPERTIES

• Acid pKa: 12.200141
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.0056569907
• LogD (pH = 7.4): 0.005650203
• Log P: 0.0056570773
• Molar Refractivity: 64.9881 cm^3
• Polarizability: 26.560476 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds