2,4-diacetyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one

• ChemBase ID: 192330
• Molecular Formular: C17H20O5
• Molecular Mass: 304.3377
• Monoisotopic Mass: 304.13107374
• SMILES: C1(C(C(C(C(=O)C1)C(=O)C)c1ccc(cc1)O)C(=O)C)(O)C
• Canonical SMILES: Oc1ccc(cc1)C1C(C(=O)C)C(=O)CC(C1C(=O)C)(C)O
• InChI: InChI=1S/C17H20O5/c1-9(18)14-13(21)8-17(3,22)16(10(2)19)15(14)11-4-6-12(20)7-5-11/h4-7,14-16,20,22H,8H2,1-3H3
• InChIKey: SABJRAZCMVQGKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diacetyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one
• IUPAC Traditional name: 2,4-diacetyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one

Database IDs

• PubChem SID: 164248240
• PubChem CID: 2989480

CALCULATED PROPERTIES

• Acid pKa: 9.499139
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4277562
• LogD (pH = 7.4): 1.4243766
• Log P: 1.4277995
• Molar Refractivity: 80.5054 cm^3
• Polarizability: 31.330091 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds