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

• ChemBase ID: 187590
• Molecular Formular: C18H20O4
• Molecular Mass: 300.349
• Monoisotopic Mass: 300.13615912
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC1C(=O)CCCC1)C)C
• Canonical SMILES: O=C1CCCCC1Oc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C18H20O4/c1-10-11(2)18(20)22-17-12(3)15(9-8-13(10)17)21-16-7-5-4-6-14(16)19/h8-9,16H,4-7H2,1-3H3
• InChIKey: KCULEXZSDBOGID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243500
• PubChem CID: 2887717

CALCULATED PROPERTIES

• Acid pKa: 19.125294
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9697602
• LogD (pH = 7.4): 3.9697602
• Log P: 3.9697602
• Molar Refractivity: 83.1704 cm^3
• Polarizability: 32.21847 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