3-[(1R,5R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridine

• ChemBase ID: 185291
• Molecular Formular: C16H21NO
• Molecular Mass: 243.34404
• Monoisotopic Mass: 243.1623143
• SMILES: C1(=CC([C@@H]2C([C@H]1C(OC2)c1cnccc1)C)C)C
• Canonical SMILES: CC1=CC(C)[C@@H]2C([C@H]1C(OC2)c1cccnc1)C
• InChI: InChI=1S/C16H21NO/c1-10-7-11(2)15-12(3)14(10)9-18-16(15)13-5-4-6-17-8-13/h4-8,10,12,14-16H,9H2,1-3H3/t10?,12?,14-,15+,16?/m1/s1
• InChIKey: DYAZCFMRGIURJU-HEUNDTFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,5R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridine
• IUPAC Traditional name: 3-[(1R,5R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridine

Database IDs

• PubChem SID: 164241201
• PubChem CID: 16396244

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6510239
• LogD (pH = 7.4): 2.706975
• Log P: 2.7077496
• Molar Refractivity: 73.5182 cm^3
• Polarizability: 28.689642 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds