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

• ChemBase ID: 204012
• Molecular Formular: C22H16O7
• Molecular Mass: 392.35824
• Monoisotopic Mass: 392.08960285
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(c(c(OC(=O)C)cc2)C)oc(=O)c1
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2C)OC(=O)C
• InChI: InChI=1S/C22H16O7/c1-11-17(27-12(2)23)8-7-14-15(10-19(24)28-20(11)14)16-9-13-5-4-6-18(26-3)21(13)29-22(16)25/h4-10H,1-3H3
• InChIKey: FHUQESKFCCJRHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259922
• PubChem CID: 1767528

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.871812
• LogD (pH = 7.4): 2.871812
• Log P: 2.871812
• Molar Refractivity: 103.3689 cm^3
• Polarizability: 39.41534 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