methyl 2-{7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate

• ChemBase ID: 225628
• Molecular Formular: C24H22O8
• Molecular Mass: 438.42668
• Monoisotopic Mass: 438.13146766
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)c1cc2c(OCCO2)cc1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H22O8/c1-13-16-5-7-19(14(2)23(16)32-24(27)17(13)11-22(26)28-3)31-12-18(25)15-4-6-20-21(10-15)30-9-8-29-20/h4-7,10H,8-9,11-12H2,1-3H3
• InChIKey: JORFMKVQKGLDSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate
• IUPAC Traditional name: methyl 2-{7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]-4,8-dimethyl-2-oxochromen-3-yl}acetate

Database IDs

• PubChem SID: 164281538
• PubChem CID: 71753409

CALCULATED PROPERTIES

• Acid pKa: 16.72937
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8496306
• LogD (pH = 7.4): 2.8496306
• Log P: 2.8496306
• Molar Refractivity: 113.5867 cm^3
• Polarizability: 43.973232 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds