3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase ID: 202241
• Molecular Formular: C34H35NO6
• Molecular Mass: 553.6448
• Monoisotopic Mass: 553.24643785
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)C1CC[C@@H](CNC(=O)OCc2ccccc2)CC1)C)Cc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NC[C@@H]1CCC(CC1)C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C34H35NO6/c1-22-28-17-18-30(23(2)31(28)41-33(37)29(22)19-24-9-5-3-6-10-24)40-32(36)27-15-13-25(14-16-27)20-35-34(38)39-21-26-11-7-4-8-12-26/h3-12,17-18,25,27H,13-16,19-21H2,1-2H3,(H,35,38)/t25-,27?
• InChIKey: RLIIXBLXZUOKNU-SVNGEWGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: 3-benzyl-4,8-dimethyl-2-oxochromen-7-yl 4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164258151
• PubChem CID: 3400832

CALCULATED PROPERTIES

• Acid pKa: 15.043277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.274885
• LogD (pH = 7.4): 7.274885
• Log P: 7.274885
• Molar Refractivity: 155.9973 cm^3
• Polarizability: 60.660793 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds