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

• ChemBase ID: 204186
• Molecular Formular: C27H29NO6
• Molecular Mass: 463.52226
• Monoisotopic Mass: 463.19948765
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)[C@H]1CC[C@H](CNC(=O)OCc3ccccc3)CC1)cc2)C)C
• Canonical SMILES: O=C(OCc1ccccc1)NC[C@@H]1CC[C@H](CC1)C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C27H29NO6/c1-17-18(2)25(29)34-24-14-22(12-13-23(17)24)33-26(30)21-10-8-19(9-11-21)15-28-27(31)32-16-20-6-4-3-5-7-20/h3-7,12-14,19,21H,8-11,15-16H2,1-2H3,(H,28,31)/t19-,21-
• InChIKey: FANUKLGYNBOMQQ-XUTJKUGGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260096
• PubChem CID: 3847165

CALCULATED PROPERTIES

• Acid pKa: 15.082993
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.183091
• LogD (pH = 7.4): 5.183091
• Log P: 5.183091
• Molar Refractivity: 126.2601 cm^3
• Polarizability: 49.311676 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