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

• ChemBase ID: 205947
• Molecular Formular: C26H32ClNO8
• Molecular Mass: 521.98718
• Monoisotopic Mass: 521.18164467
• SMILES: c1(c(c2c(oc1=O)cc(OC(=O)[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)CC1)c(c2)Cl)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OC(C)(C)C)Cl
• InChI: InChI=1S/C26H32ClNO8/c1-14-17-10-19(27)21(12-20(17)34-24(31)18(14)11-22(29)33-5)35-23(30)16-8-6-15(7-9-16)13-28-25(32)36-26(2,3)4/h10,12,15-16H,6-9,11,13H2,1-5H3,(H,28,32)/t15-,16-
• InChIKey: SWGFDQAODUYNTN-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261857
• PubChem CID: 4301545

CALCULATED PROPERTIES

• Acid pKa: 14.656927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.386843
• LogD (pH = 7.4): 4.386843
• Log P: 4.386843
• Molar Refractivity: 131.2934 cm^3
• Polarizability: 51.698437 Å^3
• Polar Surface Area: 117.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds