methyl 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase ID: 184352
• Molecular Formular: C22H20O7
• Molecular Mass: 396.39
• Monoisotopic Mass: 396.12090298
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)OC)cc2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: COC(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C22H20O7/c1-13-21(14-4-7-17-19(10-14)27-9-3-8-26-17)22(24)16-6-5-15(11-18(16)29-13)28-12-20(23)25-2/h4-7,10-11H,3,8-9,12H2,1-2H3
• InChIKey: UOFGIACUSOQJNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: methyl 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164240262
• PubChem CID: 1103601

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5789394
• LogD (pH = 7.4): 2.5789394
• Log P: 2.5789394
• Molar Refractivity: 104.699 cm^3
• Polarizability: 40.26492 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