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

• ChemBase ID: 206702
• Molecular Formular: C31H35NO8
• Molecular Mass: 549.6115
• Monoisotopic Mass: 549.23626709
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)[C@H]1CC[C@H](CNC(=O)OCc2ccccc2)CC1)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C31H35NO8/c1-3-37-28(33)16-15-26-20(2)25-14-13-24(17-27(25)40-30(26)35)39-29(34)23-11-9-21(10-12-23)18-32-31(36)38-19-22-7-5-4-6-8-22/h4-8,13-14,17,21,23H,3,9-12,15-16,18-19H2,1-2H3,(H,32,36)/t21-,23-
• InChIKey: USWXDZCHSPCPJX-AFARHQOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-ethoxy-3-oxopropyl)-4-methyl-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-methyl-2-oxochromen-7-yl (1r,4r)-4-({[(benzyloxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164262612
• PubChem CID: 3764773

CALCULATED PROPERTIES

• Acid pKa: 15.082688
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.2546887
• LogD (pH = 7.4): 5.2546887
• Log P: 5.2546887
• Molar Refractivity: 146.6452 cm^3
• Polarizability: 57.46721 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