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

• ChemBase ID: 184847
• Molecular Formular: C23H41NO3
• Molecular Mass: 379.57654
• Monoisotopic Mass: 379.30864418
• SMILES: [C@]12([C@H](C(C(=CC1C)C)C(OC2)CCCCCC)C)COC(=O)NCCCC
• Canonical SMILES: CCCCCCC1OC[C@@]2([C@H](C1C(=CC2C)C)C)COC(=O)NCCCC
• InChI: InChI=1S/C23H41NO3/c1-6-8-10-11-12-20-21-17(3)14-18(4)23(15-26-20,19(21)5)16-27-22(25)24-13-9-7-2/h14,18-21H,6-13,15-16H2,1-5H3,(H,24,25)/t18?,19-,20?,21?,23-/m1/s1
• InChIKey: BLVSFQBWYSMWEE-XKFVAKCWSA-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-butylcarbamate
• IUPAC Traditional name: [(1R,9R)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate

Database IDs

• PubChem SID: 164240757
• PubChem CID: 16396101

CALCULATED PROPERTIES

• Acid pKa: 16.019974
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.6109385
• LogD (pH = 7.4): 5.6109385
• Log P: 5.6109385
• Molar Refractivity: 111.5104 cm^3
• Polarizability: 43.984512 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds