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

• ChemBase ID: 211374
• Molecular Formular: C22H16O8
• Molecular Mass: 408.35764
• Monoisotopic Mass: 408.08451747
• SMILES: c1(c2c(=O)oc3c(c2)ccc(c3)OC(=O)C)c2c(c(c(cc2)OC)OC)oc(=O)c1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)cc2c1cc2ccc(cc2oc1=O)OC(=O)C
• InChI: InChI=1S/C22H16O8/c1-11(23)28-13-5-4-12-8-16(22(25)29-18(12)9-13)15-10-19(24)30-20-14(15)6-7-17(26-2)21(20)27-3/h4-10H,1-3H3
• InChIKey: MKCICLNNGIKNRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267284
• PubChem CID: 4838201

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2007196
• LogD (pH = 7.4): 2.2007196
• Log P: 2.2007196
• Molar Refractivity: 104.7909 cm^3
• Polarizability: 40.199142 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds