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

• ChemBase ID: 209661
• Molecular Formular: C25H22O8
• Molecular Mass: 450.43738
• Monoisotopic Mass: 450.13146766
• SMILES: c1(c2c(=O)oc3c(c2)ccc(c3)OCC(=O)OC(C)(C)C)c2c(oc(=O)c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2c1cc2ccc(cc2oc1=O)OCC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H22O8/c1-25(2,3)33-23(27)13-30-16-6-5-14-9-19(24(28)32-20(14)11-16)18-12-22(26)31-21-10-15(29-4)7-8-17(18)21/h5-12H,13H2,1-4H3
• InChIKey: YBIGDMRVGXBIBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265571
• PubChem CID: 1787217

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2712955
• LogD (pH = 7.4): 3.2712955
• Log P: 3.2712955
• Molar Refractivity: 118.3178 cm^3
• Polarizability: 45.71383 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds