2-[4-(hexyloxy)phenoxy]-6-(iodomethyl)oxane-3,4,5-triol

• ChemBase ID: 184493
• Molecular Formular: C18H27IO6
• Molecular Mass: 466.30785
• Monoisotopic Mass: 466.08523658
• SMILES: C1(C(C(C(C(O1)CI)O)O)O)Oc1ccc(cc1)OCCCCCC
• Canonical SMILES: CCCCCCOc1ccc(cc1)OC1OC(CI)C(C(C1O)O)O
• InChI: InChI=1S/C18H27IO6/c1-2-3-4-5-10-23-12-6-8-13(9-7-12)24-18-17(22)16(21)15(20)14(11-19)25-18/h6-9,14-18,20-22H,2-5,10-11H2,1H3
• InChIKey: QBKXBZAHQVZCMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(hexyloxy)phenoxy]-6-(iodomethyl)oxane-3,4,5-triol
• IUPAC Traditional name: 2-[4-(hexyloxy)phenoxy]-6-(iodomethyl)oxane-3,4,5-triol

Database IDs

• PubChem SID: 164240403
• PubChem CID: 5124464

CALCULATED PROPERTIES

• Acid pKa: 12.208943
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.2714348
• LogD (pH = 7.4): 3.271428
• Log P: 3.2714348
• Molar Refractivity: 101.1593 cm^3
• Polarizability: 40.68957 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds