[(1s,4s)-1,5,8-trimethyl-2-oxabicyclo[2.2.2]octan-4-yl]methyl N-cyclohexylcarbamate

• ChemBase ID: 187920
• Molecular Formular: C18H31NO3
• Molecular Mass: 309.44364
• Monoisotopic Mass: 309.23039386
• SMILES: [C@@]12(C(C[C@](OC2)(CC1C)C)C)COC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)OC[C@]12CO[C@@](CC1C)(CC2C)C
• InChI: InChI=1S/C18H31NO3/c1-13-9-17(3)10-14(2)18(13,12-22-17)11-21-16(20)19-15-7-5-4-6-8-15/h13-15H,4-12H2,1-3H3,(H,19,20)/t13?,14?,17-,18-
• InChIKey: ZMDXDZFDQRGJIR-JCZKHZJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1s,4s)-1,5,8-trimethyl-2-oxabicyclo[2.2.2]octan-4-yl]methyl N-cyclohexylcarbamate
• IUPAC Traditional name: [(1s,4s)-1,5,8-trimethyl-2-oxabicyclo[2.2.2]octan-4-yl]methyl N-cyclohexylcarbamate

Database IDs

• PubChem SID: 164243830
• PubChem CID: 3724806

CALCULATED PROPERTIES

• Acid pKa: 15.362706
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4530623
• LogD (pH = 7.4): 3.4530623
• Log P: 3.4530623
• Molar Refractivity: 85.813 cm^3
• Polarizability: 34.291927 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds