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

• ChemBase ID: 207255
• Molecular Formular: C29H39NO8
• Molecular Mass: 529.62186
• Monoisotopic Mass: 529.26756721
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)[C@@H]1CC[C@@H](CNC(=O)OC(C)(C)C)CC1)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H39NO8/c1-7-35-24(31)15-13-22-17(2)21-12-14-23(18(3)25(21)37-27(22)33)36-26(32)20-10-8-19(9-11-20)16-30-28(34)38-29(4,5)6/h12,14,19-20H,7-11,13,15-16H2,1-6H3,(H,30,34)/t19-,20-
• InChIKey: FIRLYKXJXATLRV-MXVIHJGJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263165
• PubChem CID: 3841374

CALCULATED PROPERTIES

• Acid pKa: 15.079069
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.0975966
• LogD (pH = 7.4): 5.0975966
• Log P: 5.0975966
• Molar Refractivity: 140.8794 cm^3
• Polarizability: 55.18705 Å^3
• Polar Surface Area: 117.23 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds