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

• ChemBase ID: 205630
• Molecular Formular: C23H28ClNO6
• Molecular Mass: 449.92452
• Monoisotopic Mass: 449.1605153
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC(=O)[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)CC1)Cl
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H]1CC[C@H](CC1)C(=O)Oc1cc2oc(=O)cc(c2cc1Cl)C
• InChI: InChI=1S/C23H28ClNO6/c1-13-9-20(26)29-18-11-19(17(24)10-16(13)18)30-21(27)15-7-5-14(6-8-15)12-25-22(28)31-23(2,3)4/h9-11,14-15H,5-8,12H2,1-4H3,(H,25,28)/t14-,15-
• InChIKey: CRSKXBXBBVTNET-SHTZXODSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-methyl-2-oxo-2H-chromen-7-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: 6-chloro-4-methyl-2-oxochromen-7-yl (1r,4r)-4-{[(tert-butoxycarbonyl)amino]methyl}cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164261540
• PubChem CID: 1774386

CALCULATED PROPERTIES

• Acid pKa: 14.659586
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7210717
• LogD (pH = 7.4): 4.7210717
• Log P: 4.7210717
• Molar Refractivity: 115.9008 cm^3
• Polarizability: 45.354866 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds