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

• ChemBase ID: 185257
• Molecular Formular: C18H18O5
• Molecular Mass: 314.33252
• Monoisotopic Mass: 314.11542368
• SMILES: c1(c(c(c(cc1)O)C)O)C(=O)Cc1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(c1ccc(c(c1O)C)O)Cc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C18H18O5/c1-11-14(19)5-4-13(18(11)21)15(20)9-12-3-6-16-17(10-12)23-8-2-7-22-16/h3-6,10,19,21H,2,7-9H2,1H3
• InChIKey: ASQVFGVNEMRQOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241167
• PubChem CID: 728451

CALCULATED PROPERTIES

• Acid pKa: 8.300155
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.493933
• LogD (pH = 7.4): 3.4434795
• Log P: 3.4946163
• Molar Refractivity: 86.0085 cm^3
• Polarizability: 32.79496 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds