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

• ChemBase ID: 205316
• Molecular Formular: C28H30ClNO6
• Molecular Mass: 511.9939
• Monoisotopic Mass: 511.17616537
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)[C@@H]1CC[C@@H](CNC(=O)OC(C)(C)C)CC1)c(c2)Cl)c1ccccc1
• Canonical SMILES: O=C([C@@H]1CC[C@H](CC1)CNC(=O)OC(C)(C)C)Oc1cc2oc(=O)cc(c2cc1Cl)c1ccccc1
• InChI: InChI=1S/C28H30ClNO6/c1-28(2,3)36-27(33)30-16-17-9-11-19(12-10-17)26(32)35-24-15-23-21(13-22(24)29)20(14-25(31)34-23)18-7-5-4-6-8-18/h4-8,13-15,17,19H,9-12,16H2,1-3H3,(H,30,33)/t17-,19-
• InChIKey: TUUORSHGKNOIQZ-UAPYVXQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-oxo-4-phenyl-2H-chromen-7-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: 6-chloro-2-oxo-4-phenylchromen-7-yl (1r,4r)-4-{[(tert-butoxycarbonyl)amino]methyl}cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164261226
• PubChem CID: 5102157

CALCULATED PROPERTIES

• Acid pKa: 14.64962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.854876
• LogD (pH = 7.4): 5.854876
• Log P: 5.854876
• Molar Refractivity: 145.1715 cm^3
• Polarizability: 53.056057 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds