6,7-dimethoxy-4-methyl-3-(2-oxo-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethyl)-2H-chromen-2-one

• ChemBase ID: 220373
• Molecular Formular: C24H31NO5
• Molecular Mass: 413.50664
• Monoisotopic Mass: 413.2202231
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)N1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: COc1cc2c(cc1OC)oc(=O)c(c2C)CC(=O)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C24H31NO5/c1-14-16-7-19(28-5)20(29-6)9-18(16)30-22(27)17(14)8-21(26)25-13-24(4)11-15(25)10-23(2,3)12-24/h7,9,15H,8,10-13H2,1-6H3
• InChIKey: WVYYHCIRJLZBTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-4-methyl-3-(2-oxo-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethyl)-2H-chromen-2-one
• IUPAC Traditional name: 6,7-dimethoxy-4-methyl-3-(2-oxo-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethyl)chromen-2-one

Database IDs

• PubChem SID: 164276283
• PubChem CID: 17572189

CALCULATED PROPERTIES

• Acid pKa: 14.707081
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1389067
• LogD (pH = 7.4): 3.1389074
• Log P: 3.1389074
• Molar Refractivity: 113.5711 cm^3
• Polarizability: 44.435017 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds