2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-hydroxy-4-methoxyphenyl)ethan-1-one

• ChemBase ID: 186376
• Molecular Formular: C18H18O5
• Molecular Mass: 314.33252
• Monoisotopic Mass: 314.11542368
• SMILES: c1(C(=O)Cc2cc3c(OCCCO3)cc2)c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)Cc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C18H18O5/c1-21-13-4-5-14(16(20)11-13)15(19)9-12-3-6-17-18(10-12)23-8-2-7-22-17/h3-6,10-11,20H,2,7-9H2,1H3
• InChIKey: KUZBTJOJBWZCCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-hydroxy-4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-hydroxy-4-methoxyphenyl)ethanone

Database IDs

• PubChem SID: 164242286
• PubChem CID: 932978

CALCULATED PROPERTIES

• Acid pKa: 10.02393
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.127076
• LogD (pH = 7.4): 3.1260657
• Log P: 3.1270888
• Molar Refractivity: 85.4496 cm^3
• Polarizability: 32.939003 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds