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

• ChemBase ID: 181379
• Molecular Formular: C12H14ClIO5
• Molecular Mass: 400.59403
• Monoisotopic Mass: 399.95744923
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CI)O)O)O)Oc1ccc(Cl)cc1
• Canonical SMILES: IC[C@H]1O[C@@H](Oc2ccc(cc2)Cl)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C12H14ClIO5/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,15-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
• InChIKey: LWXGOASPHJILNF-RMPHRYRLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237289
• PubChem CID: 7074937

CALCULATED PROPERTIES

• Acid pKa: 12.208943
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8201144
• LogD (pH = 7.4): 1.8201077
• Log P: 1.8201145
• Molar Refractivity: 76.4253 cm^3
• Polarizability: 31.078527 Å^3
• Polar Surface Area: 79.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds