3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase ID: 206770
• Molecular Formular: C31H37NO6
• Molecular Mass: 519.62858
• Monoisotopic Mass: 519.26208791
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)C1CC[C@H](CNC(=O)OC(C)(C)C)CC1)C)Cc1ccccc1
• Canonical SMILES: O=C(C1CC[C@H](CC1)CNC(=O)OC(C)(C)C)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C31H37NO6/c1-19-24-15-16-26(20(2)27(24)37-29(34)25(19)17-21-9-7-6-8-10-21)36-28(33)23-13-11-22(12-14-23)18-32-30(35)38-31(3,4)5/h6-10,15-16,22-23H,11-14,17-18H2,1-5H3,(H,32,35)/t22-,23?
• InChIKey: JEDNRTJGDMXOFG-HNHDOULSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl 4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: 3-benzyl-4,8-dimethyl-2-oxochromen-7-yl 4-{[(tert-butoxycarbonyl)amino]methyl}cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164262680
• PubChem CID: 1777159

CALCULATED PROPERTIES

• Acid pKa: 15.078717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.6043715
• LogD (pH = 7.4): 6.6043715
• Log P: 6.6043715
• Molar Refractivity: 145.1903 cm^3
• Polarizability: 56.598255 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