2-(2H-1,3-benzodioxol-5-yl)-1-(5-ethyl-2,4-dihydroxyphenyl)ethan-1-one

• ChemBase ID: 183451
• Molecular Formular: C17H16O5
• Molecular Mass: 300.30594
• Monoisotopic Mass: 300.09977361
• SMILES: c1(C(=O)Cc2cc3c(OCO3)cc2)c(cc(c(c1)CC)O)O
• Canonical SMILES: CCc1cc(C(=O)Cc2ccc3c(c2)OCO3)c(cc1O)O
• InChI: InChI=1S/C17H16O5/c1-2-11-7-12(15(20)8-13(11)18)14(19)5-10-3-4-16-17(6-10)22-9-21-16/h3-4,6-8,18,20H,2,5,9H2,1H3
• InChIKey: XUGRNSSQYYXXBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-(5-ethyl-2,4-dihydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-(5-ethyl-2,4-dihydroxyphenyl)ethanone

Database IDs

• PubChem SID: 164239361
• PubChem CID: 728454

CALCULATED PROPERTIES

• Acid pKa: 8.125823
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.988306
• LogD (pH = 7.4): 3.9150348
• Log P: 3.989326
• Molar Refractivity: 80.5536 cm^3
• Polarizability: 30.953901 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds