5-[3-(3,4-dimethoxybenzoyl)oxiran-2-yl]-2H-1,3-benzodioxole

• ChemBase ID: 83286
• Molecular Formular: C18H16O6
• Molecular Mass: 328.31604
• Monoisotopic Mass: 328.09468823
• SMILES: O1C(C1c1ccc2c(c1)OCO2)C(=O)c1ccc(c(c1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1OC1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H16O6/c1-20-12-5-3-10(7-14(12)21-2)16(19)18-17(24-18)11-4-6-13-15(8-11)23-9-22-13/h3-8,17-18H,9H2,1-2H3
• InChIKey: FWQVZPHZWBGRQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(3,4-dimethoxybenzoyl)oxiran-2-yl]-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-[3-(3,4-dimethoxybenzoyl)oxiran-2-yl]-2H-1,3-benzodioxole
• Synonyms: [3-(1,3-benzodioxol-5-yl)oxiran-2-yl](3,4-dimethoxyphenyl)methanone

Database IDs

• MDL Number: MFCD00098927
• PubChem SID: 162070405
• PubChem CID: 2780004

CALCULATED PROPERTIES

• Acid pKa: 15.869385
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4893343
• LogD (pH = 7.4): 2.4893343
• Log P: 2.4893343
• Molar Refractivity: 83.6666 cm^3
• Polarizability: 32.99951 Å^3
• Polar Surface Area: 66.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true