3,4,8-trimethyl-2-oxo-2H-chromen-7-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase ID: 206179
• Molecular Formular: C28H31NO6
• Molecular Mass: 477.54884
• Monoisotopic Mass: 477.21513772
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=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)Oc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C28H31NO6/c1-17-18(2)26(30)35-25-19(3)24(14-13-23(17)25)34-27(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: WAWWVADOXYXALS-AQYVVDRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,8-trimethyl-2-oxo-2H-chromen-7-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: 3,4,8-trimethyl-2-oxochromen-7-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164262089
• PubChem CID: 3461697

CALCULATED PROPERTIES

• Acid pKa: 15.043883
• 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: 51.076454 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