6-(3,4-dimethoxyphenyl)-3,3,5-trimethyloxane-2,4-dione

• ChemBase ID: 188944
• Molecular Formular: C16H20O5
• Molecular Mass: 292.327
• Monoisotopic Mass: 292.13107374
• SMILES: C1(C(=O)OC(C(C1=O)C)c1cc(c(cc1)OC)OC)(C)C
• Canonical SMILES: COc1ccc(cc1OC)C1OC(=O)C(C(=O)C1C)(C)C
• InChI: InChI=1S/C16H20O5/c1-9-13(21-15(18)16(2,3)14(9)17)10-6-7-11(19-4)12(8-10)20-5/h6-9,13H,1-5H3
• InChIKey: GDQCLACIKOHDKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,4-dimethoxyphenyl)-3,3,5-trimethyloxane-2,4-dione
• IUPAC Traditional name: 6-(3,4-dimethoxyphenyl)-3,3,5-trimethyloxane-2,4-dione

Database IDs

• PubChem SID: 164244854
• PubChem CID: 2904067

CALCULATED PROPERTIES

• Acid pKa: 17.758423
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1936285
• LogD (pH = 7.4): 3.1936285
• Log P: 3.1936285
• Molar Refractivity: 76.3075 cm^3
• Polarizability: 30.230309 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds