[(1R,9R)-6,8,9-trimethyl-4-(pyridin-3-yl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate

• ChemBase ID: 184105
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: [C@]12([C@H](C(C(=CC1C)C)C(OC2)c1cnccc1)C)COC(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)OC[C@]12COC(C([C@@H]2C)C(=CC1C)C)c1cccnc1
• InChI: InChI=1S/C22H32N2O3/c1-5-6-10-24-21(25)27-14-22-13-26-20(18-8-7-9-23-12-18)19(17(22)4)15(2)11-16(22)3/h7-9,11-12,16-17,19-20H,5-6,10,13-14H2,1-4H3,(H,24,25)/t16?,17-,19?,20?,22-/m1/s1
• InChIKey: VUUHTGJJJVCBFX-BIBZUQKTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,9R)-6,8,9-trimethyl-4-(pyridin-3-yl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate
• IUPAC Traditional name: [(1R,9R)-6,8,9-trimethyl-4-(pyridin-3-yl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate

Database IDs

• PubChem SID: 164240015
• PubChem CID: 16395888

CALCULATED PROPERTIES

• Log P: 3.4601343
• Molar Refractivity: 106.2895 cm^3
• Polarizability: 41.623512 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.711465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4034088
• LogD (pH = 7.4): 3.4593596

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds