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

• ChemBase ID: 184957
• Molecular Formular: C13H17IO6
• Molecular Mass: 396.17495
• Monoisotopic Mass: 396.00698626
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CI)O)O)O)Oc1ccc(cc1)OC
• Canonical SMILES: IC[C@H]1O[C@@H](Oc2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C13H17IO6/c1-18-7-2-4-8(5-3-7)19-13-12(17)11(16)10(15)9(6-14)20-13/h2-5,9-13,15-17H,6H2,1H3/t9-,10-,11+,12-,13-/m1/s1
• InChIKey: JMQFPGJMCBIMAJ-UJPOAAIJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240867
• PubChem CID: 7076734

CALCULATED PROPERTIES

• Acid pKa: 12.208943
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.0583985
• LogD (pH = 7.4): 1.0583918
• Log P: 1.0583985
• Molar Refractivity: 78.0837 cm^3
• Polarizability: 31.659716 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds