methyl 2-{7-[(dimethylcarbamoyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate

• ChemBase ID: 196963
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N(C)C)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)N(C)C
• InChI: InChI=1S/C18H21NO6/c1-10-12-6-7-14(24-9-15(20)19(3)4)11(2)17(12)25-18(22)13(10)8-16(21)23-5/h6-7H,8-9H2,1-5H3
• InChIKey: KKIUJVAIEQMVLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{7-[(dimethylcarbamoyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate
• IUPAC Traditional name: methyl 2-{7-[(dimethylcarbamoyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl}acetate

Database IDs

• PubChem SID: 164252873
• PubChem CID: 907433

CALCULATED PROPERTIES

• Acid pKa: 16.648481
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2226686
• LogD (pH = 7.4): 1.2226686
• Log P: 1.2226686
• Molar Refractivity: 90.4278 cm^3
• Polarizability: 34.90964 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds