2-{[(3,4-dimethoxyphenyl)methoxy]methyl}oxirane

• ChemBase ID: 234548
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: O1C(C1)COCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(COCC2CO2)ccc1OC
• InChI: InChI=1S/C12H16O4/c1-13-11-4-3-9(5-12(11)14-2)6-15-7-10-8-16-10/h3-5,10H,6-8H2,1-2H3
• InChIKey: HXJFFWGEHYIYMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3,4-dimethoxyphenyl)methoxy]methyl}oxirane
• IUPAC Traditional name: 2-{[(3,4-dimethoxyphenyl)methoxy]methyl}oxirane
• Synonyms: 2-{[(3,4-dimethoxybenzyl)oxy]methyl}oxirane

Database IDs

• MDL Number: MFCD06357348
• PubChem SID: 164290458
• PubChem CID: 3864137

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3749466
• LogD (pH = 7.4): 1.3749466
• Log P: 1.3749466
• Molar Refractivity: 59.2962 cm^3
• Polarizability: 23.398916 Å^3
• Polar Surface Area: 40.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.299

Product Information

• Purity: 95%