5-{3-[2-(benzyloxy)benzoyl]oxiran-2-yl}-2H-1,3-benzodioxole

• ChemBase ID: 83846
• Molecular Formular: C23H18O5
• Molecular Mass: 374.38602
• Monoisotopic Mass: 374.11542368
• SMILES: O1C(C1c1cc2c(cc1)OCO2)C(=O)c1ccccc1OCc1ccccc1
• Canonical SMILES: O=C(C1OC1c1ccc2c(c1)OCO2)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C23H18O5/c24-21(23-22(28-23)16-10-11-19-20(12-16)27-14-26-19)17-8-4-5-9-18(17)25-13-15-6-2-1-3-7-15/h1-12,22-23H,13-14H2
• InChIKey: FLSNVJAZFWHMHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[2-(benzyloxy)benzoyl]oxiran-2-yl}-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-{3-[2-(benzyloxy)benzoyl]oxiran-2-yl}-2H-1,3-benzodioxole
• Synonyms: [3-(1,3-benzodioxol-5-yl)oxiran-2-yl][2-(benzyloxy)phenyl]methanone

Database IDs

• MDL Number: MFCD00180155
• PubChem SID: 162070963
• PubChem CID: 2781007

CALCULATED PROPERTIES

• Acid pKa: 15.344781
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.3714786
• LogD (pH = 7.4): 4.3714786
• Log P: 4.3714786
• Molar Refractivity: 101.816 cm^3
• Polarizability: 40.027042 Å^3
• Polar Surface Area: 57.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true