1,3-dimethyl 4-hydroxy-2-(3-hydroxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

• ChemBase ID: 191296
• Molecular Formular: C17H20O7
• Molecular Mass: 336.3365
• Monoisotopic Mass: 336.12090298
• SMILES: C1(C(C(CC(=O)C1C(=O)OC)(O)C)C(=O)OC)c1cc(O)ccc1
• Canonical SMILES: COC(=O)C1C(=O)CC(C(C1c1cccc(c1)O)C(=O)OC)(C)O
• InChI: InChI=1S/C17H20O7/c1-17(22)8-11(19)13(15(20)23-2)12(14(17)16(21)24-3)9-5-4-6-10(18)7-9/h4-7,12-14,18,22H,8H2,1-3H3
• InChIKey: QIHKTGHTTJOXNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247206
• PubChem CID: 3734251

CALCULATED PROPERTIES

• Acid pKa: 9.447905
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2936212
• LogD (pH = 7.4): 1.2898206
• Log P: 1.0603366
• Molar Refractivity: 82.9414 cm^3
• Polarizability: 32.79394 Å^3
• Polar Surface Area: 110.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds