ethyl 3-{7-[2-(tert-butoxy)-2-oxoethoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate

• ChemBase ID: 197573
• Molecular Formular: C22H28O7
• Molecular Mass: 404.45352
• Monoisotopic Mass: 404.18350324
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)OC(C)(C)C)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H28O7/c1-7-26-18(23)11-9-16-13(2)15-8-10-17(14(3)20(15)28-21(16)25)27-12-19(24)29-22(4,5)6/h8,10H,7,9,11-12H2,1-6H3
• InChIKey: NZRLGMQIXRTHEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{7-[2-(tert-butoxy)-2-oxoethoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate
• IUPAC Traditional name: ethyl 3-{7-[2-(tert-butoxy)-2-oxoethoxy]-4,8-dimethyl-2-oxochromen-3-yl}propanoate

Database IDs

• PubChem SID: 164253483
• PubChem CID: 1751330

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5834894
• LogD (pH = 7.4): 3.5834894
• Log P: 3.5834894
• Molar Refractivity: 106.7365 cm^3
• Polarizability: 41.812336 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds