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

• ChemBase ID: 206217
• Molecular Formular: C29H32ClNO7
• Molecular Mass: 542.01988
• Monoisotopic Mass: 541.18673005
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)[C@@H]1CC[C@@H](CNC(=O)OC(C)(C)C)CC1)c(c2)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H32ClNO7/c1-29(2,3)38-28(34)31-16-17-5-7-19(8-6-17)27(33)37-25-15-24-22(13-23(25)30)21(14-26(32)36-24)18-9-11-20(35-4)12-10-18/h9-15,17,19H,5-8,16H2,1-4H3,(H,31,34)/t17-,19-
• InChIKey: PNURZFDQUBSPPD-UAPYVXQJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262127
• PubChem CID: 4595296

CALCULATED PROPERTIES

• Acid pKa: 14.6498375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.6972046
• LogD (pH = 7.4): 5.6972046
• Log P: 5.6972046
• Molar Refractivity: 151.6347 cm^3
• Polarizability: 55.592094 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds