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

• ChemBase ID: 201309
• Molecular Formular: C25H33NO6
• Molecular Mass: 443.53262
• Monoisotopic Mass: 443.23078778
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(=O)C1CC[C@@H](CNC(=O)OC(C)(C)C)CC1)C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H]1CCC(CC1)C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C25H33NO6/c1-14-11-19-21(15(2)16(3)22(27)30-19)20(12-14)31-23(28)18-9-7-17(8-10-18)13-26-24(29)32-25(4,5)6/h11-12,17-18H,7-10,13H2,1-6H3,(H,26,29)/t17-,18?
• InChIKey: LAOUQVVZRUFXHE-FNGKDXACSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257219
• PubChem CID: 1759553

CALCULATED PROPERTIES

• Acid pKa: 15.092578
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.025999
• LogD (pH = 7.4): 5.025999
• Log P: 5.025999
• Molar Refractivity: 120.4943 cm^3
• Polarizability: 47.02539 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds