3,4-dimethyl-7-[(2-oxocyclohexyl)oxy]-2H-chromen-2-one

• ChemBase ID: 186807
• Molecular Formular: C17H18O4
• Molecular Mass: 286.32242
• Monoisotopic Mass: 286.12050906
• SMILES: c1(=O)c(c(c2c(o1)cc(OC1C(=O)CCCC1)cc2)C)C
• Canonical SMILES: O=C1CCCCC1Oc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C17H18O4/c1-10-11(2)17(19)21-16-9-12(7-8-13(10)16)20-15-6-4-3-5-14(15)18/h7-9,15H,3-6H2,1-2H3
• InChIKey: DJSSTSUTKCQMJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-7-[(2-oxocyclohexyl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 3,4-dimethyl-7-[(2-oxocyclohexyl)oxy]chromen-2-one

Database IDs

• PubChem SID: 164242717
• PubChem CID: 2887552

CALCULATED PROPERTIES

• Acid pKa: 19.125605
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.456339
• LogD (pH = 7.4): 3.456339
• Log P: 3.456339
• Molar Refractivity: 78.1292 cm^3
• Polarizability: 30.453796 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds