methyl 2-(7,8-dimethoxy-2-oxo-2H-chromen-4-yl)-4-oxopentanoate

• ChemBase ID: 220134
• Molecular Formular: C17H18O7
• Molecular Mass: 334.32062
• Monoisotopic Mass: 334.10525292
• SMILES: c1(c2c(c(c(cc2)OC)OC)oc(=O)c1)C(C(=O)OC)CC(=O)C
• Canonical SMILES: COC(=O)C(c1cc(=O)oc2c1ccc(c2OC)OC)CC(=O)C
• InChI: InChI=1S/C17H18O7/c1-9(18)7-12(17(20)23-4)11-8-14(19)24-15-10(11)5-6-13(21-2)16(15)22-3/h5-6,8,12H,7H2,1-4H3
• InChIKey: GDCMNDBWIWYJEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(7,8-dimethoxy-2-oxo-2H-chromen-4-yl)-4-oxopentanoate
• IUPAC Traditional name: methyl 2-(7,8-dimethoxy-2-oxochromen-4-yl)-4-oxopentanoate

Database IDs

• PubChem SID: 164276044
• PubChem CID: 17571979

CALCULATED PROPERTIES

• Acid pKa: 16.90748
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0345713
• LogD (pH = 7.4): 1.0345713
• Log P: 1.0345713
• Molar Refractivity: 84.1845 cm^3
• Polarizability: 32.71707 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds