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

• ChemBase ID: 204213
• Molecular Formular: C24H30ClNO6
• Molecular Mass: 463.9511
• Monoisotopic Mass: 463.17616537
• SMILES: c1(c2c(oc(=O)c1C)cc(OC(=O)[C@@H]1CC[C@@H](CNC(=O)OC(C)(C)C)CC1)c(c2)Cl)C
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H]1CC[C@H](CC1)C(=O)Oc1cc2oc(=O)c(c(c2cc1Cl)C)C
• InChI: InChI=1S/C24H30ClNO6/c1-13-14(2)21(27)30-19-11-20(18(25)10-17(13)19)31-22(28)16-8-6-15(7-9-16)12-26-23(29)32-24(3,4)5/h10-11,15-16H,6-9,12H2,1-5H3,(H,26,29)/t15-,16-
• InChIKey: ULGNGVHWHGZISA-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: 6-chloro-3,4-dimethyl-2-oxochromen-7-yl (1r,4r)-4-{[(tert-butoxycarbonyl)amino]methyl}cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164260123
• PubChem CID: 1768146

CALCULATED PROPERTIES

• Acid pKa: 14.657931
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1166224
• LogD (pH = 7.4): 5.1166224
• Log P: 5.1166224
• Molar Refractivity: 120.2579 cm^3
• Polarizability: 47.186714 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds