methyl 4-(2,6-diacetyl-3-hydroxy-3-methyl-5-oxocyclohexyl)benzoate

• ChemBase ID: 191339
• Molecular Formular: C19H22O6
• Molecular Mass: 346.37438
• Monoisotopic Mass: 346.14163842
• SMILES: C1(C(C(C(C(=O)C1)C(=O)C)c1ccc(C(=O)OC)cc1)C(=O)C)(O)C
• Canonical SMILES: COC(=O)c1ccc(cc1)C1C(C(=O)C)C(=O)CC(C1C(=O)C)(C)O
• InChI: InChI=1S/C19H22O6/c1-10(20)15-14(22)9-19(3,24)17(11(2)21)16(15)12-5-7-13(8-6-12)18(23)25-4/h5-8,15-17,24H,9H2,1-4H3
• InChIKey: YRDBVESBSOGABM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2,6-diacetyl-3-hydroxy-3-methyl-5-oxocyclohexyl)benzoate
• IUPAC Traditional name: methyl 4-(2,6-diacetyl-3-hydroxy-3-methyl-5-oxocyclohexyl)benzoate

Database IDs

• PubChem SID: 164247249
• PubChem CID: 2979947

CALCULATED PROPERTIES

• Acid pKa: 11.649794
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7348415
• LogD (pH = 7.4): 1.7348175
• Log P: 1.7348418
• Molar Refractivity: 90.5498 cm^3
• Polarizability: 35.16488 Å^3
• Polar Surface Area: 97.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds