4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase ID: 204127
• Molecular Formular: C25H33NO6
• Molecular Mass: 443.53262
• Monoisotopic Mass: 443.23078778
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)CC1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OC(C)(C)C)cc(c2)C
• InChI: InChI=1S/C25H33NO6/c1-6-17-13-21(27)30-19-11-15(2)12-20(22(17)19)31-23(28)18-9-7-16(8-10-18)14-26-24(29)32-25(3,4)5/h11-13,16,18H,6-10,14H2,1-5H3,(H,26,29)/t16-,18-
• InChIKey: SWOZHASTTGNWIZ-SAABIXHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: 4-ethyl-7-methyl-2-oxochromen-5-yl (1r,4r)-4-{[(tert-butoxycarbonyl)amino]methyl}cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164260037
• PubChem CID: 1767861

CALCULATED PROPERTIES

• Acid pKa: 15.093399
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0750175
• LogD (pH = 7.4): 5.0750175
• Log P: 5.0750175
• Molar Refractivity: 120.7382 cm^3
• Polarizability: 47.025505 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds