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

• ChemBase ID: 205306
• Molecular Formular: C25H32ClNO6
• Molecular Mass: 477.97768
• Monoisotopic Mass: 477.19181543
• SMILES: c12c(c(cc(=O)o1)CCC)cc(c(c2)OC(=O)[C@@H]1CC[C@@H](CNC(=O)OC(C)(C)C)CC1)Cl
• Canonical SMILES: CCCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H32ClNO6/c1-5-6-17-11-22(28)31-20-13-21(19(26)12-18(17)20)32-23(29)16-9-7-15(8-10-16)14-27-24(30)33-25(2,3)4/h11-13,15-16H,5-10,14H2,1-4H3,(H,27,30)/t15-,16-
• InChIKey: IIXRMFGCDCVVOZ-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261216
• PubChem CID: 1772650

CALCULATED PROPERTIES

• Acid pKa: 14.658609
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.610209
• LogD (pH = 7.4): 5.610209
• Log P: 5.610209
• Molar Refractivity: 125.1028 cm^3
• Polarizability: 49.019833 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds