[(1S,5R)-6-methyl-4-(pyridin-3-yl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

• ChemBase ID: 184374
• Molecular Formular: C17H21NO3
• Molecular Mass: 287.35354
• Monoisotopic Mass: 287.15214354
• SMILES: [C@H]12C(OC[C@@](C2)(CC=C1C)COC(=O)C)c1cnccc1
• Canonical SMILES: CC(=O)OC[C@@]12COC([C@H](C2)C(=CC1)C)c1cccnc1
• InChI: InChI=1S/C17H21NO3/c1-12-5-6-17(10-20-13(2)19)8-15(12)16(21-11-17)14-4-3-7-18-9-14/h3-5,7,9,15-16H,6,8,10-11H2,1-2H3/t15-,16?,17-/m1/s1
• InChIKey: LOSBZQCNTCPJMX-PWZMFNOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,5R)-6-methyl-4-(pyridin-3-yl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
• IUPAC Traditional name: [(1S,5R)-6-methyl-4-(pyridin-3-yl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

Database IDs

• PubChem SID: 164240284
• PubChem CID: 16395954

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6153338
• LogD (pH = 7.4): 1.6712918
• Log P: 1.6720665
• Molar Refractivity: 79.7453 cm^3
• Polarizability: 31.281261 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds