4-methyl-6-oxo-6H-benzo[c]chromen-3-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase ID: 206741
• Molecular Formular: C27H31NO6
• Molecular Mass: 465.53814
• Monoisotopic Mass: 465.21513772
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H]1CC[C@@H](CNC(=O)OC(C)(C)C)CC1)cccc3
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H]1CC[C@H](CC1)C(=O)Oc1ccc2c(c1C)oc(=O)c1c2cccc1
• InChI: InChI=1S/C27H31NO6/c1-16-22(14-13-20-19-7-5-6-8-21(19)25(30)33-23(16)20)32-24(29)18-11-9-17(10-12-18)15-28-26(31)34-27(2,3)4/h5-8,13-14,17-18H,9-12,15H2,1-4H3,(H,28,31)/t17-,18-
• InChIKey: SZVPOKLXHVAKQG-IYARVYRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-oxo-6H-benzo[c]chromen-3-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: 4-methyl-6-oxobenzo[c]chromen-3-yl (1r,4r)-4-{[(tert-butoxycarbonyl)amino]methyl}cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164262651
• PubChem CID: 1777053

CALCULATED PROPERTIES

• Acid pKa: 15.067251
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.473022
• LogD (pH = 7.4): 5.473022
• Log P: 5.473022
• Molar Refractivity: 127.2457 cm^3
• Polarizability: 50.728016 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds