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

• ChemBase ID: 187976
• Molecular Formular: C11H13ClO5
• Molecular Mass: 260.67092
• Monoisotopic Mass: 260.0451512
• SMILES: C1([C@@H](OC[C@H]([C@H]1O)O)Oc1c(Cl)cccc1)O
• Canonical SMILES: O[C@@H]1CO[C@H](C([C@@H]1O)O)Oc1ccccc1Cl
• InChI: InChI=1S/C11H13ClO5/c12-6-3-1-2-4-8(6)17-11-10(15)9(14)7(13)5-16-11/h1-4,7,9-11,13-15H,5H2/t7-,9-,10?,11+/m1/s1
• InChIKey: BBLYSAOWWVWKNA-YXYQQKDASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243886
• PubChem CID: 16396929

CALCULATED PROPERTIES

• Acid pKa: 12.234946
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.63599193
• LogD (pH = 7.4): 0.6359857
• Log P: 0.635992
• Molar Refractivity: 59.0256 cm^3
• Polarizability: 24.07059 Å^3
• Polar Surface Area: 79.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds