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

• ChemBase ID: 181367
• Molecular Formular: C15H18O5
• Molecular Mass: 278.30042
• Monoisotopic Mass: 278.11542368
• SMILES: C1(C(C(CC(=O)C1C(=O)C)(O)C)C(=O)C)c1occc1
• Canonical SMILES: CC(=O)C1C(=O)CC(C(C1c1ccco1)C(=O)C)(C)O
• InChI: InChI=1S/C15H18O5/c1-8(16)12-10(18)7-15(3,19)14(9(2)17)13(12)11-5-4-6-20-11/h4-6,12-14,19H,7H2,1-3H3
• InChIKey: RRXVIQGKNXPOIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237277
• PubChem CID: 3762540

CALCULATED PROPERTIES

• Acid pKa: 10.712158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7136551
• LogD (pH = 7.4): 0.7134478
• Log P: 0.71365774
• Molar Refractivity: 70.9924 cm^3
• Polarizability: 27.629354 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Tautomers
• Classification: Rare Derivatives of Natural Compounds