[2,6-dimethyl-4-(4-methylpent-3-en-1-yl)-1-{[(phenylcarbamoyl)oxy]methyl}cyclohex-3-en-1-yl]methyl N-phenylcarbamate

• ChemBase ID: 182094
• Molecular Formular: C30H38N2O4
• Molecular Mass: 490.63372
• Monoisotopic Mass: 490.28315771
• SMILES: C1(C(C=C(CC1C)CCC=C(C)C)C)(COC(=O)Nc1ccccc1)COC(=O)Nc1ccccc1
• Canonical SMILES: CC(=CCCC1=CC(C(C(C1)C)(COC(=O)Nc1ccccc1)COC(=O)Nc1ccccc1)C)C
• InChI: InChI=1S/C30H38N2O4/c1-22(2)12-11-13-25-18-23(3)30(24(4)19-25,20-35-28(33)31-26-14-7-5-8-15-26)21-36-29(34)32-27-16-9-6-10-17-27/h5-10,12,14-18,23-24H,11,13,19-21H2,1-4H3,(H,31,33)(H,32,34)
• InChIKey: LFGMJEFIJHQQHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,6-dimethyl-4-(4-methylpent-3-en-1-yl)-1-{[(phenylcarbamoyl)oxy]methyl}cyclohex-3-en-1-yl]methyl N-phenylcarbamate
• IUPAC Traditional name: [2,6-dimethyl-4-(4-methylpent-3-en-1-yl)-1-{[(phenylcarbamoyl)oxy]methyl}cyclohex-3-en-1-yl]methyl N-phenylcarbamate

Database IDs

• PubChem SID: 164238004
• PubChem CID: 3753693

CALCULATED PROPERTIES

• Acid pKa: 12.7424755
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 7.505777
• LogD (pH = 7.4): 7.505775
• Log P: 7.505777
• Molar Refractivity: 147.0441 cm^3
• Polarizability: 55.63927 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds