4-(2-methoxyphenoxymethyl)-1,3-dioxolan-2-one

• ChemBase ID: 169786
• Molecular Formular: C11H12O5
• Molecular Mass: 224.20998
• Monoisotopic Mass: 224.06847348
• SMILES: c1ccc(c(c1)OCC1OC(=O)OC1)OC
• Canonical SMILES: COc1ccccc1OCC1COC(=O)O1
• InChI: InChI=1S/C11H12O5/c1-13-9-4-2-3-5-10(9)14-6-8-7-15-11(12)16-8/h2-5,8H,6-7H2,1H3
• InChIKey: YZXWOTFONXXTKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenoxymethyl)-1,3-dioxolan-2-one
• IUPAC Traditional name: 4-(2-methoxyphenoxymethyl)-1,3-dioxolan-2-one
• Synonyms: Carbonic Acid Cyclic [(o-Methoxyphenoxy)methyl]ethylene Ester; 4-[(2-Methoxyphenoxy)methyl]-1,3-dioxolan-2-one 3-(o-Methoxyphenoxy)-1,2-propanediol Cyclic Carbonate; rac Guaifenesin Cyclic Carbonate

Database IDs

• CAS Number: 2049-21-0
• PubChem SID: 162263918
• PubChem CID: 14650723

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9164599
• LogD (pH = 7.4): 1.9164599
• Log P: 1.9164599
• Molar Refractivity: 53.753 cm^3
• Polarizability: 21.694809 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - G810515

Protected Guaifenesin.

REFERENCES

• Petrow, V., et al.: J. Pharm. Pharmacol., 12, 37 (1960)