1,3-diethyl 2-(furan-2-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

• ChemBase ID: 191348
• Molecular Formular: C17H22O7
• Molecular Mass: 338.35238
• Monoisotopic Mass: 338.13655304
• SMILES: C1(C(C(C(=O)CC1(O)C)C(=O)OCC)c1occc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1C(=O)CC(C(C1c1ccco1)C(=O)OCC)(C)O
• InChI: InChI=1S/C17H22O7/c1-4-22-15(19)12-10(18)9-17(3,21)14(16(20)23-5-2)13(12)11-7-6-8-24-11/h6-8,12-14,21H,4-5,9H2,1-3H3
• InChIKey: FDERVCFEOHKBSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(furan-2-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-diethyl 2-(furan-2-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

Database IDs

• PubChem SID: 164247258
• PubChem CID: 2829699

CALCULATED PROPERTIES

• Acid pKa: 10.827064
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2931421
• LogD (pH = 7.4): 1.2929829
• Log P: 1.0598108
• Molar Refractivity: 82.9256 cm^3
• Polarizability: 32.763218 Å^3
• Polar Surface Area: 103.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers (4:3)
• Classification: Derivatives & analogs of Natural Compounds