7,8-dihydroxy-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: 218564
• Molecular Formular: C22H27NO5
• Molecular Mass: 385.45348
• Monoisotopic Mass: 385.18892297
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2O)O)CC(=O)N1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1CC2(CC1CC(C2)(C)C)C)Cc1c(=O)oc2c(c1C)ccc(c2O)O
• InChI: InChI=1S/C22H27NO5/c1-12-14-5-6-16(24)18(26)19(14)28-20(27)15(12)7-17(25)23-11-22(4)9-13(23)8-21(2,3)10-22/h5-6,13,24,26H,7-11H2,1-4H3
• InChIKey: UBHNQTCRMPUFPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dihydroxy-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: 7,8-dihydroxy-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: 164274474
• PubChem CID: 16408521

CALCULATED PROPERTIES

• Acid pKa: 7.976759
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4956822
• LogD (pH = 7.4): 3.3958292
• Log P: 3.4971194
• Molar Refractivity: 104.6065 cm^3
• Polarizability: 40.6216 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds