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

• ChemBase ID: 183691
• Molecular Formular: C14H19IO5
• Molecular Mass: 394.20213
• Monoisotopic Mass: 394.02772171
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CI)O)O)O)Oc1ccc(cc1)CC
• Canonical SMILES: IC[C@H]1O[C@@H](Oc2ccc(cc2)CC)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C14H19IO5/c1-2-8-3-5-9(6-4-8)19-14-13(18)12(17)11(16)10(7-15)20-14/h3-6,10-14,16-18H,2,7H2,1H3/t10-,11-,12+,13-,14-/m1/s1
• InChIKey: PFDIEUBGGCGHPN-RKQHYHRCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239601
• PubChem CID: 7076257

CALCULATED PROPERTIES

• Acid pKa: 12.208943
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.1740599
• LogD (pH = 7.4): 2.1740532
• Log P: 2.1740599
• Molar Refractivity: 81.2627 cm^3
• Polarizability: 32.629 Å^3
• Polar Surface Area: 79.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds