3-hydroxy-6-(hydroxymethyl)-2-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-4H-pyran-4-one

• ChemBase ID: 226719
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: c1(c(c(=O)cc(o1)CO)O)CN1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: OCc1cc(=O)c(c(o1)CN1CC2(CC1CC(C2)(C)C)C)O
• InChI: InChI=1S/C17H25NO4/c1-16(2)5-11-6-17(3,9-16)10-18(11)7-14-15(21)13(20)4-12(8-19)22-14/h4,11,19,21H,5-10H2,1-3H3
• InChIKey: YCAFKKRJYVISFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-6-(hydroxymethyl)-2-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-4H-pyran-4-one
• IUPAC Traditional name: 3-hydroxy-6-(hydroxymethyl)-2-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)pyran-4-one

Database IDs

• PubChem SID: 164282629
• PubChem CID: 71753873

CALCULATED PROPERTIES

• Acid pKa: 9.480502
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6988472
• LogD (pH = 7.4): 1.0134736
• Log P: 1.3770388
• Molar Refractivity: 86.9303 cm^3
• Polarizability: 32.914883 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds