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

• ChemBase ID: 206998
• Molecular Formular: C28H36ClNO8
• Molecular Mass: 550.04034
• Monoisotopic Mass: 549.2129448
• 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)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)cc(c(c2)OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OC(C)(C)C)Cl
• InChI: InChI=1S/C28H36ClNO8/c1-6-35-24(31)12-11-19-16(2)20-13-21(29)23(14-22(20)36-26(19)33)37-25(32)18-9-7-17(8-10-18)15-30-27(34)38-28(3,4)5/h13-14,17-18H,6-12,15H2,1-5H3,(H,30,34)/t17-,18-
• InChIKey: CIGFSVFSMQSELV-IYARVYRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-(3-ethoxy-3-oxopropyl)-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-(3-ethoxy-3-oxopropyl)-4-methyl-2-oxochromen-7-yl (1r,4r)-4-{[(tert-butoxycarbonyl)amino]methyl}cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164262908
• PubChem CID: 3431963

CALCULATED PROPERTIES

• Acid pKa: 14.657629
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.18822
• LogD (pH = 7.4): 5.18822
• Log P: 5.18822
• Molar Refractivity: 140.643 cm^3
• Polarizability: 55.358204 Å^3
• Polar Surface Area: 117.23 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds