3,4,7-trimethyl-2-oxo-2H-chromen-5-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase ID: 202811
• Molecular Formular: C28H31NO6
• Molecular Mass: 477.54884
• Monoisotopic Mass: 477.21513772
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(=O)[C@@H]1CC[C@@H](CNC(=O)OCc2ccccc2)CC1)C)C
• Canonical SMILES: O=C(OCc1ccccc1)NC[C@@H]1CC[C@H](CC1)C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C28H31NO6/c1-17-13-23-25(18(2)19(3)26(30)34-23)24(14-17)35-27(31)22-11-9-20(10-12-22)15-29-28(32)33-16-21-7-5-4-6-8-21/h4-8,13-14,20,22H,9-12,15-16H2,1-3H3,(H,29,32)/t20-,22-
• InChIKey: OXARYHQGHPPYCY-AQYVVDRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7-trimethyl-2-oxo-2H-chromen-5-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: 3,4,7-trimethyl-2-oxochromen-5-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164258721
• PubChem CID: 3846068

CALCULATED PROPERTIES

• Acid pKa: 15.055655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.6965127
• LogD (pH = 7.4): 5.6965127
• Log P: 5.6965127
• Molar Refractivity: 131.3013 cm^3
• Polarizability: 51.076508 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