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

• ChemBase ID: 204711
• Molecular Formular: C26H33NO8
• Molecular Mass: 487.54212
• Monoisotopic Mass: 487.22061702
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)[C@@H]1CC[C@@H](CNC(=O)OC(C)(C)C)CC1)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H33NO8/c1-15-19-11-10-18(12-21(19)34-24(30)20(15)13-22(28)32-5)33-23(29)17-8-6-16(7-9-17)14-27-25(31)35-26(2,3)4/h10-12,16-17H,6-9,13-14H2,1-5H3,(H,27,31)/t16-,17-
• InChIKey: RMTAUPVSKNEQNW-QAQDUYKDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260621
• PubChem CID: 3735164

CALCULATED PROPERTIES

• Acid pKa: 15.125289
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7827988
• LogD (pH = 7.4): 3.7827988
• Log P: 3.7827988
• Molar Refractivity: 126.4886 cm^3
• Polarizability: 49.75918 Å^3
• Polar Surface Area: 117.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds