4-(8-methoxy-2-oxo-2H-chromen-3-yl)-2-oxo-2H-chromen-7-yl acetate

• ChemBase ID: 203793
• Molecular Formular: C21H14O7
• Molecular Mass: 378.33166
• Monoisotopic Mass: 378.07395279
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(oc(=O)c1)cc(OC(=O)C)cc2
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2)OC(=O)C
• InChI: InChI=1S/C21H14O7/c1-11(22)26-13-6-7-14-15(10-19(23)27-18(14)9-13)16-8-12-4-3-5-17(25-2)20(12)28-21(16)24/h3-10H,1-2H3
• InChIKey: PWGKCLJBAPNEQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(8-methoxy-2-oxo-2H-chromen-3-yl)-2-oxo-2H-chromen-7-yl acetate
• IUPAC Traditional name: 4-(8-methoxy-2-oxochromen-3-yl)-2-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164259703
• PubChem CID: 1767022

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3583908
• LogD (pH = 7.4): 2.3583908
• Log P: 2.3583908
• Molar Refractivity: 98.3277 cm^3
• Polarizability: 37.65443 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds