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

• ChemBase ID: 206441
• Molecular Formular: C31H37NO6
• Molecular Mass: 519.62858
• Monoisotopic Mass: 519.26208791
• SMILES: c1(c(c(=O)oc2c1c(OC(=O)[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)CC1)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H]1CC[C@H](CC1)C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1
• InChI: InChI=1S/C31H37NO6/c1-19-15-25(27-20(2)24(29(34)37-26(27)16-19)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: YBOJKLFXBIRWJC-YHBQERECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: 3-benzyl-4,7-dimethyl-2-oxochromen-5-yl (1r,4r)-4-{[(tert-butoxycarbonyl)amino]methyl}cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164262351
• PubChem CID: 1775577

CALCULATED PROPERTIES

• Acid pKa: 15.091897
• 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: 56.598312 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