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

• ChemBase ID: 181980
• Molecular Formular: C23H39NO3
• Molecular Mass: 377.56066
• Monoisotopic Mass: 377.29299411
• SMILES: [C@]12([C@@H](C(C(=CC1C)C)C(OC2)CCCC)C)COC(=O)NC1CCCCC1
• Canonical SMILES: CCCCC1OC[C@@]2([C@@H](C1C(=CC2C)C)C)COC(=O)NC1CCCCC1
• InChI: InChI=1S/C23H39NO3/c1-5-6-12-20-21-16(2)13-17(3)23(14-26-20,18(21)4)15-27-22(25)24-19-10-8-7-9-11-19/h13,17-21H,5-12,14-15H2,1-4H3,(H,24,25)/t17?,18-,20?,21?,23-/m1/s1
• InChIKey: ZCVMKZFWHFZXQT-DUPIBLENSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237890
• PubChem CID: 16395331

CALCULATED PROPERTIES

• Acid pKa: 15.319607
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1971726
• LogD (pH = 7.4): 5.1971726
• Log P: 5.1971726
• Molar Refractivity: 109.449 cm^3
• Polarizability: 43.254337 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds