2-(2,2-dimethyloxan-4-yl)-5-hydroxy-1-phenylpentan-1-one

• ChemBase ID: 183076
• Molecular Formular: C18H26O3
• Molecular Mass: 290.39724
• Monoisotopic Mass: 290.18819469
• SMILES: C(=O)(C(C1CC(OCC1)(C)C)CCCO)c1ccccc1
• Canonical SMILES: OCCCC(C(=O)c1ccccc1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C18H26O3/c1-18(2)13-15(10-12-21-18)16(9-6-11-19)17(20)14-7-4-3-5-8-14/h3-5,7-8,15-16,19H,6,9-13H2,1-2H3
• InChIKey: YYOJHKOPWADILT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethyloxan-4-yl)-5-hydroxy-1-phenylpentan-1-one
• IUPAC Traditional name: 2-(2,2-dimethyloxan-4-yl)-5-hydroxy-1-phenylpentan-1-one

Database IDs

• PubChem SID: 164238986
• PubChem CID: 3400223

CALCULATED PROPERTIES

• Acid pKa: 16.855503
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8330972
• LogD (pH = 7.4): 2.8330972
• Log P: 2.8330972
• Molar Refractivity: 84.5488 cm^3
• Polarizability: 33.06098 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds