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

• ChemBase ID: 183616
• Molecular Formular: C21H18O7
• Molecular Mass: 382.36342
• Monoisotopic Mass: 382.10525292
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)OC)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C21H18O7/c1-12-20(13-3-6-16-18(9-13)26-8-7-25-16)21(23)15-5-4-14(10-17(15)28-12)27-11-19(22)24-2/h3-6,9-10H,7-8,11H2,1-2H3
• InChIKey: FMPFKVCYVZZYCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239526
• PubChem CID: 984131

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5189798
• LogD (pH = 7.4): 2.5189798
• Log P: 2.5189798
• Molar Refractivity: 99.8336 cm^3
• Polarizability: 38.431343 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds