methyl 2-[4,8-dimethyl-2-oxo-7-(2-oxopropoxy)-2H-chromen-3-yl]acetate

• ChemBase ID: 194910
• Molecular Formular: C17H18O6
• Molecular Mass: 318.32122
• Monoisotopic Mass: 318.1103383
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)C)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)C
• InChI: InChI=1S/C17H18O6/c1-9(18)8-22-14-6-5-12-10(2)13(7-15(19)21-4)17(20)23-16(12)11(14)3/h5-6H,7-8H2,1-4H3
• InChIKey: TZOIQTSKYTZPQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4,8-dimethyl-2-oxo-7-(2-oxopropoxy)-2H-chromen-3-yl]acetate
• IUPAC Traditional name: methyl 2-[4,8-dimethyl-2-oxo-7-(2-oxopropoxy)chromen-3-yl]acetate

Database IDs

• PubChem SID: 164250820
• PubChem CID: 906996

CALCULATED PROPERTIES

• Acid pKa: 18.274912
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9118847
• LogD (pH = 7.4): 1.9118847
• Log P: 1.9118847
• Molar Refractivity: 82.3633 cm^3
• Polarizability: 31.923943 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds