[(1R,9R)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-(propan-2-yl)carbamate

• ChemBase ID: 181677
• Molecular Formular: C22H39NO3
• Molecular Mass: 365.54996
• Monoisotopic Mass: 365.29299411
• SMILES: [C@]12([C@H](C(C(=CC1C)C)C(OC2)CCCCCC)C)COC(=O)NC(C)C
• Canonical SMILES: CCCCCCC1OC[C@@]2([C@H](C1C(=CC2C)C)C)COC(=O)NC(C)C
• InChI: InChI=1S/C22H39NO3/c1-7-8-9-10-11-19-20-16(4)12-17(5)22(13-25-19,18(20)6)14-26-21(24)23-15(2)3/h12,15,17-20H,7-11,13-14H2,1-6H3,(H,23,24)/t17?,18-,19?,20?,22-/m1/s1
• InChIKey: ULKPKSITLDMDMJ-ZGMFOMRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,9R)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-(propan-2-yl)carbamate
• IUPAC Traditional name: [(1R,9R)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-isopropylcarbamate

Database IDs

• PubChem SID: 164237587
• PubChem CID: 16395260

CALCULATED PROPERTIES

• Acid pKa: 15.566997
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0604224
• LogD (pH = 7.4): 5.0604224
• Log P: 5.0604224
• Molar Refractivity: 106.8042 cm^3
• Polarizability: 42.14181 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds