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

• ChemBase ID: 203396
• Molecular Formular: C22H14O8
• Molecular Mass: 406.34176
• Monoisotopic Mass: 406.06886741
• SMILES: c1(c2c(=O)oc3c(c2)ccc(c3)OC(=O)C)c2c(oc(=O)c1)cc(OC(=O)C)cc2
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2)OC(=O)C
• InChI: InChI=1S/C22H14O8/c1-11(23)27-14-4-3-13-7-18(22(26)30-19(13)8-14)17-10-21(25)29-20-9-15(28-12(2)24)5-6-16(17)20/h3-10H,1-2H3
• InChIKey: YRFVSWGDCMHWFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259306
• PubChem CID: 1766266

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.123323
• LogD (pH = 7.4): 2.123323
• Log P: 2.123323
• Molar Refractivity: 102.9969 cm^3
• Polarizability: 39.5958 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