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

• ChemBase ID: 183443
• Molecular Formular: C19H28O4
• Molecular Mass: 320.42322
• Monoisotopic Mass: 320.19875938
• SMILES: C(=O)(c1c(OC)cccc1)C(C1CC(OCC1)(C)C)CCCO
• Canonical SMILES: OCCCC(C(=O)c1ccccc1OC)C1CCOC(C1)(C)C
• InChI: InChI=1S/C19H28O4/c1-19(2)13-14(10-12-23-19)15(8-6-11-20)18(21)16-7-4-5-9-17(16)22-3/h4-5,7,9,14-15,20H,6,8,10-13H2,1-3H3
• InChIKey: RGGBBFDNXPKSLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239353
• PubChem CID: 3582747

CALCULATED PROPERTIES

• Acid pKa: 16.855503
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.675426
• LogD (pH = 7.4): 2.675426
• Log P: 2.675426
• Molar Refractivity: 91.012 cm^3
• Polarizability: 35.580215 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds