3-[7-(acetyloxy)-8-methyl-2-oxo-2H-chromen-4-yl]-2-oxo-2H-chromen-7-yl acetate

• ChemBase ID: 203833
• Molecular Formular: C23H16O8
• Molecular Mass: 420.36834
• Monoisotopic Mass: 420.08451747
• SMILES: c1(c2c(=O)oc3c(c2)ccc(c3)OC(=O)C)c2c(c(c(OC(=O)C)cc2)C)oc(=O)c1
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2C)OC(=O)C
• InChI: InChI=1S/C23H16O8/c1-11-19(29-13(3)25)7-6-16-17(10-21(26)31-22(11)16)18-8-14-4-5-15(28-12(2)24)9-20(14)30-23(18)27/h4-10H,1-3H3
• InChIKey: RGBVMKXBEFXACL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259743
• PubChem CID: 1767098

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6367445
• LogD (pH = 7.4): 2.6367445
• Log P: 2.6367445
• Molar Refractivity: 108.0381 cm^3
• Polarizability: 41.354553 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds