7-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]-4-methyl-2H-chromen-2-one

• ChemBase ID: 185560
• Molecular Formular: C19H22O5
• Molecular Mass: 330.37498
• Monoisotopic Mass: 330.1467238
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)C1CC(OCC1)(C)C)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H22O5/c1-12-8-18(21)24-17-9-14(4-5-15(12)17)22-11-16(20)13-6-7-23-19(2,3)10-13/h4-5,8-9,13H,6-7,10-11H2,1-3H3
• InChIKey: HDXWKGGVFXLBDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]-4-methylchromen-2-one

Database IDs

• PubChem SID: 164241470
• PubChem CID: 3774560

CALCULATED PROPERTIES

• Acid pKa: 17.063196
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8508494
• LogD (pH = 7.4): 2.8508494
• Log P: 2.8508494
• Molar Refractivity: 89.7372 cm^3
• Polarizability: 34.839115 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds