(2S)-2-(4-methoxyphenoxymethyl)oxirane

• ChemBase ID: 90078
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: O1C[C@H]1COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC[C@H]1OC1
• InChI: InChI=1S/C10H12O3/c1-11-8-2-4-9(5-3-8)12-6-10-7-13-10/h2-5,10H,6-7H2,1H3/t10-/m1/s1
• InChIKey: AVWGFHZLPMLKBL-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-methoxyphenoxymethyl)oxirane
• IUPAC Traditional name: (2S)-2-(4-methoxyphenoxymethyl)oxirane
• Synonyms: (2S)-2-[(4-Methoxyphenoxy)methyl]oxirane

Database IDs

• MDL Number: MFCD06657662
• PubChem SID: 162076933
• PubChem CID: 736950

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.49917
• LogD (pH = 7.4): 1.49917
• Log P: 1.49917
• Molar Refractivity: 47.7291 cm^3
• Polarizability: 19.015406 Å^3
• Polar Surface Area: 30.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true