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

• ChemBase ID: 192398
• Molecular Formular: C18H22O7
• Molecular Mass: 350.36308
• Monoisotopic Mass: 350.13655304
• SMILES: C1(C(C(CC(=O)C1C(=O)OC)(O)C)C(=O)OC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1C(C(=O)OC)C(=O)CC(C1C(=O)OC)(C)O
• InChI: InChI=1S/C18H22O7/c1-18(22)9-12(19)14(16(20)24-3)13(15(18)17(21)25-4)10-6-5-7-11(8-10)23-2/h5-8,13-15,22H,9H2,1-4H3
• InChIKey: JHKZXOLSVSSHII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248308
• PubChem CID: 2868637

CALCULATED PROPERTIES

• Acid pKa: 12.208873
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4395639
• LogD (pH = 7.4): 1.4395573
• Log P: 1.2062306
• Molar Refractivity: 87.4237 cm^3
• Polarizability: 34.689087 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds