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

• ChemBase ID: 207408
• Molecular Formular: C31H28ClNO6
• Molecular Mass: 546.01012
• Monoisotopic Mass: 545.1605153
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)[C@@H]1CC[C@@H](CNC(=O)OCc3ccccc3)CC1)c(c2)Cl)c1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NC[C@@H]1CC[C@H](CC1)C(=O)Oc1cc2oc(=O)cc(c2cc1Cl)c1ccccc1
• InChI: InChI=1S/C31H28ClNO6/c32-26-15-25-24(22-9-5-2-6-10-22)16-29(34)38-27(25)17-28(26)39-30(35)23-13-11-20(12-14-23)18-33-31(36)37-19-21-7-3-1-4-8-21/h1-10,15-17,20,23H,11-14,18-19H2,(H,33,36)/t20-,23-
• InChIKey: JMZQCDLRQMGEHH-JKIUYZKVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263318
• PubChem CID: 3745865

CALCULATED PROPERTIES

• Acid pKa: 14.655633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.525389
• LogD (pH = 7.4): 6.525389
• Log P: 6.525389
• Molar Refractivity: 155.9785 cm^3
• Polarizability: 57.10442 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