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

• ChemBase ID: 191581
• Molecular Formular: C20H26O8
• Molecular Mass: 394.41564
• Monoisotopic Mass: 394.16276779
• SMILES: C1(C(C(CC(=O)C1C(=O)OCC)(O)C)C(=O)OCC)c1cc(c(cc1)O)OC
• Canonical SMILES: CCOC(=O)C1C(=O)CC(C(C1c1ccc(c(c1)OC)O)C(=O)OCC)(C)O
• InChI: InChI=1S/C20H26O8/c1-5-27-18(23)16-13(22)10-20(3,25)17(19(24)28-6-2)15(16)11-7-8-12(21)14(9-11)26-4/h7-9,15-17,21,25H,5-6,10H2,1-4H3
• InChIKey: YNVNVUVIHRYHDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247491
• PubChem CID: 386768

CALCULATED PROPERTIES

• Acid pKa: 9.936077
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8495988
• LogD (pH = 7.4): 1.8483608
• Log P: 1.6162813
• Molar Refractivity: 98.9018 cm^3
• Polarizability: 38.999226 Å^3
• Polar Surface Area: 119.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds