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

• ChemBase ID: 182551
• Molecular Formular: C20H22O5
• Molecular Mass: 342.38568
• Monoisotopic Mass: 342.1467238
• SMILES: c1(C(=O)Cc2cc3c(OCCCO3)cc2)c(cc(c(c1)CCC)O)O
• Canonical SMILES: CCCc1cc(C(=O)Cc2ccc3c(c2)OCCCO3)c(cc1O)O
• InChI: InChI=1S/C20H22O5/c1-2-4-14-11-15(18(23)12-16(14)21)17(22)9-13-5-6-19-20(10-13)25-8-3-7-24-19/h5-6,10-12,21,23H,2-4,7-9H2,1H3
• InChIKey: YUGBBGHXLVNUFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238461
• PubChem CID: 728455

CALCULATED PROPERTIES

• Acid pKa: 8.113205
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.382704
• LogD (pH = 7.4): 4.307457
• Log P: 4.3837533
• Molar Refractivity: 95.2105 cm^3
• Polarizability: 36.46777 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds