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

• ChemBase ID: 182559
• Molecular Formular: C21H33NO3
• Molecular Mass: 347.49162
• Monoisotopic Mass: 347.24604392
• SMILES: [C@]12([C@@H](C(C(=CC1C)C)C(OC2)C=C)C)COC(=O)NC1CCCCC1
• Canonical SMILES: C=CC1OC[C@@]2([C@@H](C1C(=CC2C)C)C)COC(=O)NC1CCCCC1
• InChI: InChI=1S/C21H33NO3/c1-5-18-19-14(2)11-15(3)21(12-24-18,16(19)4)13-25-20(23)22-17-9-7-6-8-10-17/h5,11,15-19H,1,6-10,12-13H2,2-4H3,(H,22,23)/t15?,16-,18?,19?,21-/m1/s1
• InChIKey: AETPGHAWXAGDBJ-NRROGJQQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238469
• PubChem CID: 16395474

CALCULATED PROPERTIES

• Acid pKa: 15.395468
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.159955
• LogD (pH = 7.4): 4.159955
• Log P: 4.159955
• Molar Refractivity: 100.1371 cm^3
• Polarizability: 39.32929 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds