ethyl 3-[7-(3,3-dimethyl-2-oxobutoxy)-4-methyl-2-oxo-2H-chromen-3-yl]propanoate

• ChemBase ID: 196845
• Molecular Formular: C21H26O6
• Molecular Mass: 374.42754
• Monoisotopic Mass: 374.17293855
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)C(C)(C)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)C(C)(C)C
• InChI: InChI=1S/C21H26O6/c1-6-25-19(23)10-9-16-13(2)15-8-7-14(11-17(15)27-20(16)24)26-12-18(22)21(3,4)5/h7-8,11H,6,9-10,12H2,1-5H3
• InChIKey: DDKPLNZGUOAZNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[7-(3,3-dimethyl-2-oxobutoxy)-4-methyl-2-oxo-2H-chromen-3-yl]propanoate
• IUPAC Traditional name: ethyl 3-[7-(3,3-dimethyl-2-oxobutoxy)-4-methyl-2-oxochromen-3-yl]propanoate

Database IDs

• PubChem SID: 164252755
• PubChem CID: 1749755

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9993763
• LogD (pH = 7.4): 3.9993763
• Log P: 3.9993763
• Molar Refractivity: 100.3741 cm^3
• Polarizability: 39.331993 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds