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

• ChemBase ID: 184021
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: C12([C@H](CC(OC2)(CC1C)C)C)COC(=O)Nc1ccccc1
• Canonical SMILES: CC1CC2(C)OCC1(COC(=O)Nc1ccccc1)[C@H](C2)C
• InChI: InChI=1S/C18H25NO3/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/h4-8,13-14H,9-12H2,1-3H3,(H,19,20)/t13-,14?,17?,18?/m0/s1
• InChIKey: SDCHRXKTPFRXAD-XSJWZJLZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239931
• PubChem CID: 16395862

CALCULATED PROPERTIES

• Acid pKa: 13.043536
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6713603
• LogD (pH = 7.4): 3.6713593
• Log P: 3.6713603
• Molar Refractivity: 86.3572 cm^3
• Polarizability: 33.548008 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds