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

• ChemBase ID: 191448
• Molecular Formular: C18H22O5
• Molecular Mass: 318.36428
• Monoisotopic Mass: 318.1467238
• SMILES: C1(C(C(CC(=O)C1C(=O)C)(O)C)C(=O)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1C(C(=O)C)C(=O)CC(C1C(=O)C)(C)O
• InChI: InChI=1S/C18H22O5/c1-10(19)15-14(21)9-18(3,22)17(11(2)20)16(15)12-6-5-7-13(8-12)23-4/h5-8,15-17,22H,9H2,1-4H3
• InChIKey: KBQZOQZWORZASV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247358
• PubChem CID: 2988617

CALCULATED PROPERTIES

• Acid pKa: 11.8758955
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5736934
• LogD (pH = 7.4): 1.5736792
• Log P: 1.5736935
• Molar Refractivity: 84.9877 cm^3
• Polarizability: 33.234364 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds