4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase ID: 204694
• Molecular Formular: C28H31NO6
• Molecular Mass: 477.54884
• Monoisotopic Mass: 477.21513772
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H]1CC[C@@H](CNC(=O)OCc2ccccc2)CC1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OCc1ccccc1)cc(c2)C
• InChI: InChI=1S/C28H31NO6/c1-3-21-15-25(30)34-23-13-18(2)14-24(26(21)23)35-27(31)22-11-9-19(10-12-22)16-29-28(32)33-17-20-7-5-4-6-8-20/h4-8,13-15,19,22H,3,9-12,16-17H2,1-2H3,(H,29,32)/t19-,22-
• InChIKey: QFOJHJABMTUAFT-XYWHTSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: 4-ethyl-7-methyl-2-oxochromen-5-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164260604
• PubChem CID: 4221530

CALCULATED PROPERTIES

• Acid pKa: 15.056388
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.7455306
• LogD (pH = 7.4): 5.7455306
• Log P: 5.7455306
• Molar Refractivity: 131.5452 cm^3
• Polarizability: 51.076626 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