2-[(benzyloxy)methyl]-6-(iodomethyl)-1,4-dioxane

• ChemBase ID: 171676
• Molecular Formular: C13H17IO3
• Molecular Mass: 348.17675
• Monoisotopic Mass: 348.0222424
• SMILES: c1cccc(c1)COCC1COCC(O1)CI
• Canonical SMILES: ICC1COCC(O1)COCc1ccccc1
• InChI: InChI=1S/C13H17IO3/c14-6-12-8-16-10-13(17-12)9-15-7-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
• InChIKey: BAHMEZMZNVFQOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(benzyloxy)methyl]-6-(iodomethyl)-1,4-dioxane
• IUPAC Traditional name: 2-[(benzyloxy)methyl]-6-(iodomethyl)-1,4-dioxane
• Synonyms: 2-(Iodomethyl)-6-[(phenylmethoxy)methyl]-1,4-dioxane

Database IDs

• CAS Number: 338458-96-1
• PubChem SID: 164227586
• PubChem CID: 10641427

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8274362
• LogD (pH = 7.4): 2.8274362
• Log P: 2.8274362
• Molar Refractivity: 74.813 cm^3
• Polarizability: 29.561708 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Light Brown Oild

DETAILS

Toronto Research Chemicals - I708300

2-(Iodomethyl)-6-[(phenylmethoxy)methyl]-1,4-dioxane is used in the preparation of cyclic oligoglycerols as standards.

REFERENCES

• Nemoto, H., et al.: J. Med. Chem., 38, 1673 (1995)
• Koerner, T., et al.: Carbohydr. Res., 59, 403 (1995)