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

• ChemBase ID: 182986
• Molecular Formular: C23H22O7
• Molecular Mass: 410.41658
• Monoisotopic Mass: 410.13655304
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)OCC(=O)OC)c1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)COc1cc2oc(C)c(c(=O)c2cc1CC)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H22O7/c1-4-14-9-16-19(11-18(14)29-12-21(24)26-3)30-13(2)22(23(16)25)15-5-6-17-20(10-15)28-8-7-27-17/h5-6,9-11H,4,7-8,12H2,1-3H3
• InChIKey: VEOGWCUFEVYVEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238896
• PubChem CID: 984127

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4769697
• LogD (pH = 7.4): 3.4769697
• Log P: 3.4769697
• Molar Refractivity: 109.4758 cm^3
• Polarizability: 42.02403 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds