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

• ChemBase ID: 205406
• Molecular Formular: C27H37NO6
• Molecular Mass: 471.58578
• Monoisotopic Mass: 471.26208791
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H]1CC[C@@H](CNC(=O)OC(C)(C)C)CC1)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OC(C)(C)C)cc(c2)C
• InChI: InChI=1S/C27H37NO6/c1-6-7-8-20-15-23(29)32-21-13-17(2)14-22(24(20)21)33-25(30)19-11-9-18(10-12-19)16-28-26(31)34-27(3,4)5/h13-15,18-19H,6-12,16H2,1-5H3,(H,28,31)/t18-,19-
• InChIKey: MTNONFBNNHZHJD-WGSAOQKQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261316
• PubChem CID: 3617225

CALCULATED PROPERTIES

• Acid pKa: 15.093312
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.9641547
• LogD (pH = 7.4): 5.9641547
• Log P: 5.9641547
• Molar Refractivity: 129.9402 cm^3
• Polarizability: 50.700157 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds