7-(3,3-dimethyl-2-oxobutoxy)-4-(8-methoxy-2-oxo-2H-chromen-3-yl)-8-methyl-2H-chromen-2-one

• ChemBase ID: 212139
• Molecular Formular: C26H24O7
• Molecular Mass: 448.46456
• Monoisotopic Mass: 448.15220311
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(oc(=O)c1)c(c(OCC(=O)C(C)(C)C)cc2)C
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2C)OCC(=O)C(C)(C)C
• InChI: InChI=1S/C26H24O7/c1-14-19(31-13-21(27)26(2,3)4)10-9-16-17(12-22(28)32-23(14)16)18-11-15-7-6-8-20(30-5)24(15)33-25(18)29/h6-12H,13H2,1-5H3
• InChIKey: VMHVYKBXUAABEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3,3-dimethyl-2-oxobutoxy)-4-(8-methoxy-2-oxo-2H-chromen-3-yl)-8-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-(3,3-dimethyl-2-oxobutoxy)-4-(8-methoxy-2-oxochromen-3-yl)-8-methylchromen-2-one

Database IDs

• PubChem SID: 164268049
• PubChem CID: 4839856

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.714025
• LogD (pH = 7.4): 4.714025
• Log P: 4.714025
• Molar Refractivity: 122.0378 cm^3
• Polarizability: 46.76224 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds