3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase ID: 204303
• Molecular Formular: C29H33NO7
• Molecular Mass: 507.57482
• Monoisotopic Mass: 507.2257024
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C1CC[C@H](CNC(=O)OC(C)(C)C)CC1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OC(=O)C1CC[C@H](CC1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H33NO7/c1-29(2,3)37-28(33)30-16-18-5-7-20(8-6-18)27(32)36-22-13-14-23-25(15-22)35-17-24(26(23)31)19-9-11-21(34-4)12-10-19/h9-15,17-18,20H,5-8,16H2,1-4H3,(H,30,33)/t18-,20?
• InChIKey: XGSZSQVKZXPNNR-JTMWCAKESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260213
• PubChem CID: 3822161

CALCULATED PROPERTIES

• Acid pKa: 15.049242
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.21417
• LogD (pH = 7.4): 5.21417
• Log P: 5.21417
• Molar Refractivity: 137.4688 cm^3
• Polarizability: 53.659897 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds