3-benzyl-4,8-dimethyl-7-[(3-oxobutan-2-yl)oxy]-2H-chromen-2-one

• ChemBase ID: 185992
• Molecular Formular: C22H22O4
• Molecular Mass: 350.40768
• Monoisotopic Mass: 350.15180918
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)C)C)C)Cc1ccccc1
• Canonical SMILES: CC(=O)C(Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)C
• InChI: InChI=1S/C22H22O4/c1-13-18-10-11-20(25-16(4)15(3)23)14(2)21(18)26-22(24)19(13)12-17-8-6-5-7-9-17/h5-11,16H,12H2,1-4H3
• InChIKey: ULSDQHPHOSJHIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,8-dimethyl-7-[(3-oxobutan-2-yl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 3-benzyl-4,8-dimethyl-7-[(3-oxobutan-2-yl)oxy]chromen-2-one

Database IDs

• PubChem SID: 164241902
• PubChem CID: 3834649

CALCULATED PROPERTIES

• Log P: 4.7888007
• Molar Refractivity: 100.5177 cm^3
• Polarizability: 38.85335 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 18.15541
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7888007
• LogD (pH = 7.4): 4.7888007

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds