7-{3-[2-(benzyloxy)benzoyl]oxiran-2-yl}-3,4-dihydro-2H-1,5-benzodioxepine

• ChemBase ID: 181291
• Molecular Formular: C25H22O5
• Molecular Mass: 402.43918
• Monoisotopic Mass: 402.1467238
• SMILES: C1(OC1c1cc2c(OCCCO2)cc1)C(=O)c1c(OCc2ccccc2)cccc1
• Canonical SMILES: O=C(C1OC1c1ccc2c(c1)OCCCO2)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C25H22O5/c26-23(19-9-4-5-10-20(19)29-16-17-7-2-1-3-8-17)25-24(30-25)18-11-12-21-22(15-18)28-14-6-13-27-21/h1-5,7-12,15,24-25H,6,13-14,16H2
• InChIKey: ZIEYLJSUFBTLJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{3-[2-(benzyloxy)benzoyl]oxiran-2-yl}-3,4-dihydro-2H-1,5-benzodioxepine
• IUPAC Traditional name: 7-{3-[2-(benzyloxy)benzoyl]oxiran-2-yl}-3,4-dihydro-2H-1,5-benzodioxepine

Database IDs

• PubChem SID: 164237201
• PubChem CID: 3587310

CALCULATED PROPERTIES

• Acid pKa: 15.377808
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.321337
• LogD (pH = 7.4): 4.321337
• Log P: 4.321337
• Molar Refractivity: 111.8719 cm^3
• Polarizability: 43.711872 Å^3
• Polar Surface Area: 57.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds