methyl 5-[(2E)-3-(furan-2-yl)prop-2-enoyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

• ChemBase ID: 183292
• Molecular Formular: C17H18O6
• Molecular Mass: 318.32122
• Monoisotopic Mass: 318.1103383
• SMILES: C1(=O)C(C(CC(=O)C1C(=O)/C=C/c1occc1)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)C(C(=O)/C=C/c2ccco2)C(=O)CC1(C)C
• InChI: InChI=1S/C17H18O6/c1-17(2)9-12(19)13(15(20)14(17)16(21)22-3)11(18)7-6-10-5-4-8-23-10/h4-8,13-14H,9H2,1-3H3/b7-6+
• InChIKey: OZNNWTQYFYFKJQ-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(2E)-3-(furan-2-yl)prop-2-enoyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
• IUPAC Traditional name: methyl 5-[(2E)-3-(furan-2-yl)prop-2-enoyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164239202
• PubChem CID: 5718926

CALCULATED PROPERTIES

• Acid pKa: 3.274103
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1463839
• LogD (pH = 7.4): 0.91070974
• Log P: 2.7725332
• Molar Refractivity: 81.675 cm^3
• Polarizability: 31.307583 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds