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

• ChemBase ID: 186517
• Molecular Formular: C24H24O4
• Molecular Mass: 376.44496
• Monoisotopic Mass: 376.16745925
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC1C(=O)CCCC1)C)Cc1ccccc1
• Canonical SMILES: O=C1CCCCC1Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C24H24O4/c1-15-18-12-13-21(27-22-11-7-6-10-20(22)25)16(2)23(18)28-24(26)19(15)14-17-8-4-3-5-9-17/h3-5,8-9,12-13,22H,6-7,10-11,14H2,1-2H3
• InChIKey: ICEISICUERNBOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242427
• PubChem CID: 2887569

CALCULATED PROPERTIES

• Acid pKa: 19.125298
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.548133
• LogD (pH = 7.4): 5.548133
• Log P: 5.548133
• Molar Refractivity: 107.8664 cm^3
• Polarizability: 41.808308 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds