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

• ChemBase ID: 207176
• Molecular Formular: C23H18O8
• Molecular Mass: 422.38422
• Monoisotopic Mass: 422.10016754
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(oc(=O)c1)c(c(OCC(=O)OC)cc2)C
• Canonical SMILES: COC(=O)COc1ccc2c(c1C)oc(=O)cc2c1cc2cccc(c2oc1=O)OC
• InChI: InChI=1S/C23H18O8/c1-12-17(29-11-20(25)28-3)8-7-14-15(10-19(24)30-21(12)14)16-9-13-5-4-6-18(27-2)22(13)31-23(16)26/h4-10H,11H2,1-3H3
• InChIKey: GOGOUDOATNLMJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263086
• PubChem CID: 1778289

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7307572
• LogD (pH = 7.4): 2.7307572
• Log P: 2.7307572
• Molar Refractivity: 109.5534 cm^3
• Polarizability: 41.97798 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds