tert-butyl 2-{[8-methyl-2-oxo-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-7-yl]oxy}acetate

• ChemBase ID: 210612
• Molecular Formular: C25H22O7
• Molecular Mass: 434.43798
• Monoisotopic Mass: 434.13655304
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)c(c(OCC(=O)OC(C)(C)C)cc2)C
• Canonical SMILES: O=C(OC(C)(C)C)COc1ccc2c(c1C)oc(=O)cc2c1cc2ccccc2oc1=O
• InChI: InChI=1S/C25H22O7/c1-14-19(29-13-22(27)32-25(2,3)4)10-9-16-17(12-21(26)31-23(14)16)18-11-15-7-5-6-8-20(15)30-24(18)28/h5-12H,13H2,1-4H3
• InChIKey: GKRMCMXDLQSTJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-{[8-methyl-2-oxo-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: tert-butyl 2-{[8-methyl-2-oxo-4-(2-oxochromen-3-yl)chromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164266522
• PubChem CID: 1793572

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9423883
• LogD (pH = 7.4): 3.9423883
• Log P: 3.9423883
• Molar Refractivity: 116.8958 cm^3
• Polarizability: 44.93963 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