6-{3-[2-(benzyloxy)benzoyl]oxiran-2-yl}-2,3-dihydro-1,4-benzodioxine

• ChemBase ID: 83847
• Molecular Formular: C24H20O5
• Molecular Mass: 388.4126
• Monoisotopic Mass: 388.13107374
• SMILES: O1C(C1c1ccc2c(c1)OCCO2)C(=O)c1ccccc1OCc1ccccc1
• Canonical SMILES: O=C(C1OC1c1ccc2c(c1)OCCO2)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C24H20O5/c25-22(18-8-4-5-9-19(18)28-15-16-6-2-1-3-7-16)24-23(29-24)17-10-11-20-21(14-17)27-13-12-26-20/h1-11,14,23-24H,12-13,15H2
• InChIKey: RBMYSACKNHAWFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[2-(benzyloxy)benzoyl]oxiran-2-yl}-2,3-dihydro-1,4-benzodioxine
• IUPAC Traditional name: 6-{3-[2-(benzyloxy)benzoyl]oxiran-2-yl}-2,3-dihydro-1,4-benzodioxine
• Synonyms: [2-(benzyloxy)phenyl][3-(2,3-dihydro-1,4-benzodioxin-6-yl)oxiran-2-yl]methanone

Database IDs

• MDL Number: MFCD00180156
• PubChem SID: 162070964
• PubChem CID: 2781009

CALCULATED PROPERTIES

• Acid pKa: 15.375085
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.261378
• LogD (pH = 7.4): 4.261378
• Log P: 4.261378
• Molar Refractivity: 107.0065 cm^3
• Polarizability: 41.87043 Å^3
• Polar Surface Area: 57.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds