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

• ChemBase ID: 206292
• Molecular Formular: C25H33NO6
• Molecular Mass: 443.53262
• Monoisotopic Mass: 443.23078778
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)[C@@H]1CC[C@@H](CNC(=O)OC(C)(C)C)CC1)C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H]1CC[C@H](CC1)C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C25H33NO6/c1-14-15(2)22(27)31-21-16(3)20(12-11-19(14)21)30-23(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: IRJCEXLTHBXXSW-IYARVYRRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262202
• PubChem CID: 1807356

CALCULATED PROPERTIES

• Acid pKa: 15.079397
• 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: 47.025337 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