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

• ChemBase ID: 197512
• Molecular Formular: C23H30O4
• Molecular Mass: 370.4819
• Monoisotopic Mass: 370.21440944
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC1C(=O)CCCC1)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OC1CCCCC1=O
• InChI: InChI=1S/C23H30O4/c1-4-5-6-7-10-18-15(2)17-13-14-20(16(3)22(17)27-23(18)25)26-21-12-9-8-11-19(21)24/h13-14,21H,4-12H2,1-3H3
• InChIKey: AJZGNTQMBHDQGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253422
• PubChem CID: 3653711

CALCULATED PROPERTIES

• Acid pKa: 19.125296
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.1926036
• LogD (pH = 7.4): 6.1926036
• Log P: 6.1926036
• Molar Refractivity: 106.1754 cm^3
• Polarizability: 41.421356 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds