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

• ChemBase ID: 180908
• Molecular Formular: C22H31NO3
• Molecular Mass: 357.48644
• Monoisotopic Mass: 357.23039386
• SMILES: [C@]12([C@H](C(C(=CC1C)C)C(OC2)CCC)C)COC(=O)Nc1ccccc1
• Canonical SMILES: CCCC1OC[C@@]2([C@H](C1C(=CC2C)C)C)COC(=O)Nc1ccccc1
• InChI: InChI=1S/C22H31NO3/c1-5-9-19-20-15(2)12-16(3)22(13-25-19,17(20)4)14-26-21(24)23-18-10-7-6-8-11-18/h6-8,10-12,16-17,19-20H,5,9,13-14H2,1-4H3,(H,23,24)/t16?,17-,19?,20?,22-/m1/s1
• InChIKey: GFPXAFZFUGVACR-BIBZUQKTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236818
• PubChem CID: 16395082

CALCULATED PROPERTIES

• Acid pKa: 13.043506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.970902
• LogD (pH = 7.4): 4.970901
• Log P: 4.970902
• Molar Refractivity: 105.3922 cm^3
• Polarizability: 40.67463 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds