methyl 2,2-dimethyl-5-(3-methyl-1,2-oxazole-5-carbonyl)-4,6-dioxocyclohexane-1-carboxylate

• ChemBase ID: 185439
• Molecular Formular: C15H17NO6
• Molecular Mass: 307.29858
• Monoisotopic Mass: 307.10558727
• SMILES: C1(C(=O)C(C(CC1=O)(C)C)C(=O)OC)C(=O)c1onc(c1)C
• Canonical SMILES: COC(=O)C1C(=O)C(C(=O)CC1(C)C)C(=O)c1onc(c1)C
• InChI: InChI=1S/C15H17NO6/c1-7-5-9(22-16-7)12(18)10-8(17)6-15(2,3)11(13(10)19)14(20)21-4/h5,10-11H,6H2,1-4H3
• InChIKey: HJKRDCAOKQDPES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2-dimethyl-5-(3-methyl-1,2-oxazole-5-carbonyl)-4,6-dioxocyclohexane-1-carboxylate
• IUPAC Traditional name: methyl 2,2-dimethyl-5-(3-methyl-1,2-oxazole-5-carbonyl)-4,6-dioxocyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164241349
• PubChem CID: 2834752

CALCULATED PROPERTIES

• Acid pKa: 2.1804245
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6477105
• LogD (pH = 7.4): -0.6721503
• Log P: 1.1933846
• Molar Refractivity: 75.0449 cm^3
• Polarizability: 28.750992 Å^3
• Polar Surface Area: 103.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds