1-benzyl-3-[(1R,5R)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridin-1-ium chloride

• ChemBase ID: 181167
• Molecular Formular: C21H24ClNO
• Molecular Mass: 341.87436
• Monoisotopic Mass: 341.15464207
• SMILES: [n+]1(cc(C2[C@@H]3C(=CC[C@@H](C3)CO2)C)ccc1)Cc1ccccc1.[Cl-]
• Canonical SMILES: CC1=CC[C@H]2C[C@@H]1C(OC2)c1ccc[n+](c1)Cc1ccccc1.[Cl-]
• InChI: InChI=1S/C21H24NO.ClH/c1-16-9-10-18-12-20(16)21(23-15-18)19-8-5-11-22(14-19)13-17-6-3-2-4-7-17;/h2-9,11,14,18,20-21H,10,12-13,15H2,1H3;1H/q+1;/p-1/t18-,20-,21?;/m1./s1
• InChIKey: ADBPBNVMKDNBQL-DTCFERTNSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-[(1R,5R)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridin-1-ium chloride
• IUPAC Traditional name: 1-benzyl-3-[(1R,5R)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridin-1-ium chloride

Database IDs

• PubChem SID: 164237077
• PubChem CID: 52993157

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.08518389
• LogD (pH = 7.4): -0.08518389
• Log P: -0.08518389
• Molar Refractivity: 95.189 cm^3
• Polarizability: 36.625874 Å^3
• Polar Surface Area: 13.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-
• Classification: Derivatives & analogs of Natural Compounds