2-oxo-3-phenyl-2H-chromen-7-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase ID: 204047
• Molecular Formular: C28H31NO6
• Molecular Mass: 477.54884
• Monoisotopic Mass: 477.21513772
• SMILES: c1(=O)c(cc2c(o1)cc(OC(=O)[C@@H]1CC[C@@H](CNC(=O)OC(C)(C)C)CC1)cc2)c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H]1CC[C@H](CC1)C(=O)Oc1ccc2c(c1)oc(=O)c(c2)c1ccccc1
• InChI: InChI=1S/C28H31NO6/c1-28(2,3)35-27(32)29-17-18-9-11-20(12-10-18)25(30)33-22-14-13-21-15-23(19-7-5-4-6-8-19)26(31)34-24(21)16-22/h4-8,13-16,18,20H,9-12,17H2,1-3H3,(H,29,32)/t18-,20-
• InChIKey: AVYDMCSEIJLISV-KESTWPANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-3-phenyl-2H-chromen-7-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: 2-oxo-3-phenylchromen-7-yl (1r,4r)-4-{[(tert-butoxycarbonyl)amino]methyl}cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164259957
• PubChem CID: 3761289

CALCULATED PROPERTIES

• Acid pKa: 15.127903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.4857206
• LogD (pH = 7.4): 5.48572
• Log P: 5.4857206
• Molar Refractivity: 131.2661 cm^3
• Polarizability: 51.21846 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds