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

• ChemBase ID: 204452
• Molecular Formular: C32H37NO8
• Molecular Mass: 563.63808
• Monoisotopic Mass: 563.25191715
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)[C@@H]1CC[C@@H](CNC(=O)OCc2ccccc2)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)OCc1ccccc1
• InChI: InChI=1S/C32H37NO8/c1-4-38-28(34)17-15-26-20(2)25-14-16-27(21(3)29(25)41-31(26)36)40-30(35)24-12-10-22(11-13-24)18-33-32(37)39-19-23-8-6-5-7-9-23/h5-9,14,16,22,24H,4,10-13,15,17-19H2,1-3H3,(H,33,37)/t22-,24-
• InChIKey: IADFEHOQNIJMMM-HCGLCNNCSA-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-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: 3-(3-ethoxy-3-oxopropyl)-4,8-dimethyl-2-oxochromen-7-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164260362
• PubChem CID: 3715392

CALCULATED PROPERTIES

• Acid pKa: 15.043591
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.7681103
• LogD (pH = 7.4): 5.7681103
• Log P: 5.7681103
• Molar Refractivity: 151.6864 cm^3
• Polarizability: 59.230404 Å^3
• Polar Surface Area: 117.23 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds