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

• ChemBase ID: 200082
• Molecular Formular: C27H29NO6
• Molecular Mass: 463.52226
• Monoisotopic Mass: 463.19948765
• SMILES: c12c(c(cc(=O)o2)C)ccc(c1C)OC(=O)C1CC[C@H](CNC(=O)OCc2ccccc2)CC1
• Canonical SMILES: O=C(OCc1ccccc1)NC[C@@H]1CCC(CC1)C(=O)Oc1ccc2c(c1C)oc(=O)cc2C
• InChI: InChI=1S/C27H29NO6/c1-17-14-24(29)34-25-18(2)23(13-12-22(17)25)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: UTWWJRALOAMHEY-JZEGNIGUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255992
• PubChem CID: 5238158

CALCULATED PROPERTIES

• Acid pKa: 15.045483
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.300962
• LogD (pH = 7.4): 5.300962
• Log P: 5.300962
• Molar Refractivity: 126.9442 cm^3
• Polarizability: 49.23817 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