5-[(3-cyclohexyloxycarbonyl-1-adamantyl)oxy]-2,5-dioxopentanoate;2,5-dioxo-5-[[3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-1-adamantyl]oxy]pentanoate;2,5-dioxo-5-[[3-(2,2,2-trifluoroethoxycarbonyl)-1-adamantyl]oxy]pentanoate;5-[[3-(4-fluorophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate;5-[[3-(4-iodophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate

C108H120F4IO37-5 — CID 165010359

IUPAC5-[(3-cyclohexyloxycarbonyl-1-adamantyl)oxy]-2,5-dioxopentanoate;2,5-dioxo-5-[[3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-1-adamantyl]oxy]pentanoate;2,5-dioxo-5-[[3-(2,2,2-trifluoroethoxycarbonyl)-1-adamantyl]oxy]pentanoate;5-[[3-(4-fluorophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate;5-[[3-(4-iodophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate
SMILESO=C(CCC(=O)C(=O)[O-])OC12CC3CC(C1)CC(C(=O)OC1C4CC5C(=O)OC1C5C4)(C3)C2.O=C(CCC(=O)C(=O)[O-])OC12CC3CC(C1)CC(C(=O)OC1CCCCC1)(C3)C2.O=C(CCC(=O)C(=O)[O-])OC12CC3CC(C1)CC(C(=O)OCC(F)(F)F)(C3)C2.O=C(CCC(=O)C(=O)[O-])OC12CC3CC(C1)CC(C(=O)Oc1ccc(F)cc1)(C3)C2.O=C(CCC(=O)C(=O)[O-])OC12CC3CC(C1)CC(C(=O)Oc1ccc(I)cc1)(C3)C2
InChIInChI=1S/C24H28O9.C22H23FO7.C22H23IO7.C22H30O7.C18H21F3O7/c25-16(20(27)28)1-2-17(26)33-24-8-11-3-12(9-24)7-23(6-11,10-24)22(30)32-18-13-4-14-15(5-13)21(29)31-19(14)18;2*23-15-1-3-16(4-2-15)29-20(28)21-8-13-7-14(9-21)11-22(10-13,12-21)30-18(25)6-5-17(24)19(26)27;23-17(19(25)26)6-7-18(24)29-22-11-14-8-15(12-22)10-21(9-14,13-22)20(27)28-16-4-2-1-3-5-16;19-18(20,21)9-27-15(26)16-4-10-3-11(5-16)7-17(6-10,8-16)28-13(23)2-1-12(22)14(24)25/h11-15,18-19H,1-10H2,(H,27,28);2*1-4,13-14H,5-12H2,(H,26,27);14-16H,1-13H2,(H,25,26);10-11H,1-9H2,(H,24,25)/p-5
InChIKeyJPKUVEQVKHELAF-UHFFFAOYSA-I
MW2213.01 g/mol
LogP7.27
Rot. Bonds35

About 5-[(3-cyclohexyloxycarbonyl-1-adamantyl)oxy]-2,5-dioxopentanoate;2,5-dioxo-5-[[3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-1-adamantyl]oxy]pentanoate;2,5-dioxo-5-[[3-(2,2,2-trifluoroethoxycarbonyl)-1-adamantyl]oxy]pentanoate;5-[[3-(4-fluorophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate;5-[[3-(4-iodophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate

5-[(3-cyclohexyloxycarbonyl-1-adamantyl)oxy]-2,5-dioxopentanoate;2,5-dioxo-5-[[3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-1-adamantyl]oxy]pentanoate;2,5-dioxo-5-[[3-(2,2,2-trifluoroethoxycarbonyl)-1-adamantyl]oxy]pentanoate;5-[[3-(4-fluorophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate;5-[[3-(4-iodophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate (PubChem CID 165010359) has the molecular formula C108H120F4IO37-5 and a molecular weight of 2213.01 g/mol. Its IUPAC name is 5-[(3-cyclohexyloxycarbonyl-1-adamantyl)oxy]-2,5-dioxopentanoate;2,5-dioxo-5-[[3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-1-adamantyl]oxy]pentanoate;2,5-dioxo-5-[[3-(2,2,2-trifluoroethoxycarbonyl)-1-adamantyl]oxy]pentanoate;5-[[3-(4-fluorophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate;5-[[3-(4-iodophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate.

Molecular Properties

Compound Name5-[(3-cyclohexyloxycarbonyl-1-adamantyl)oxy]-2,5-dioxopentanoate;2,5-dioxo-5-[[3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-1-adamantyl]oxy]pentanoate;2,5-dioxo-5-[[3-(2,2,2-trifluoroethoxycarbonyl)-1-adamantyl]oxy]pentanoate;5-[[3-(4-fluorophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate;5-[[3-(4-iodophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate
PubChem CID165010359
Molecular FormulaC108H120F4IO37-5
Molecular Weight2213.01 g/mol
Exact Mass2211.65
IUPAC Name5-[(3-cyclohexyloxycarbonyl-1-adamantyl)oxy]-2,5-dioxopentanoate;2,5-dioxo-5-[[3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-1-adamantyl]oxy]pentanoate;2,5-dioxo-5-[[3-(2,2,2-trifluoroethoxycarbonyl)-1-adamantyl]oxy]pentanoate;5-[[3-(4-fluorophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate;5-[[3-(4-iodophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate
SMILESO=C(CCC(=O)C(=O)[O-])OC12CC3CC(C1)CC(C(=O)OC1C4CC5C(=O)OC1C5C4)(C3)C2.O=C(CCC(=O)C(=O)[O-])OC12CC3CC(C1)CC(C(=O)OC1CCCCC1)(C3)C2.O=C(CCC(=O)C(=O)[O-])OC12CC3CC(C1)CC(C(=O)OCC(F)(F)F)(C3)C2.O=C(CCC(=O)C(=O)[O-])OC12CC3CC(C1)CC(C(=O)Oc1ccc(F)cc1)(C3)C2.O=C(CCC(=O)C(=O)[O-])OC12CC3CC(C1)CC(C(=O)Oc1ccc(I)cc1)(C3)C2
InChIInChI=1S/C24H28O9.C22H23FO7.C22H23IO7.C22H30O7.C18H21F3O7/c25-16(20(27)28)1-2-17(26)33-24-8-11-3-12(9-24)7-23(6-11,10-24)22(30)32-18-13-4-14-15(5-13)21(29)31-19(14)18;2*23-15-1-3-16(4-2-15)29-20(28)21-8-13-7-14(9-21)11-22(10-13,12-21)30-18(25)6-5-17(24)19(26)27;23-17(19(25)26)6-7-18(24)29-22-11-14-8-15(12-22)10-21(9-14,13-22)20(27)28-16-4-2-1-3-5-16;19-18(20,21)9-27-15(26)16-4-10-3-11(5-16)7-17(6-10,8-16)28-13(23)2-1-12(22)14(24)25/h11-15,18-19H,1-10H2,(H,27,28);2*1-4,13-14H,5-12H2,(H,26,27);14-16H,1-13H2,(H,25,26);10-11H,1-9H2,(H,24,25)/p-5
InChIKeyJPKUVEQVKHELAF-UHFFFAOYSA-I
XLogP7.27
TPSA575.30 Ų
H-Bond Donors
H-Bond Acceptors37
Rotatable Bonds35
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002213.01
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 5-[(3-cyclohexyloxycarbonyl-1-adamantyl)oxy]-2,5-dioxopentanoate;2,5-dioxo-5-[[3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-1-adamantyl]oxy]pentanoate;2,5-dioxo-5-[[3-(2,2,2-trifluoroethoxycarbonyl)-1-adamantyl]oxy]pentanoate;5-[[3-(4-fluorophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate;5-[[3-(4-iodophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyclohexyloxycarbonyl-1-adamantyl)oxy]-2,5-dioxopentanoate;2,5-dioxo-5-[[3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-1-adamantyl]oxy]pentanoate;2,5-dioxo-5-[[3-(2,2,2-trifluoroethoxycarbonyl)-1-adamantyl]oxy]pentanoate;5-[[3-(4-fluorophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate;5-[[3-(4-iodophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate?
The IUPAC name of 5-[(3-cyclohexyloxycarbonyl-1-adamantyl)oxy]-2,5-dioxopentanoate;2,5-dioxo-5-[[3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-1-adamantyl]oxy]pentanoate;2,5-dioxo-5-[[3-(2,2,2-trifluoroethoxycarbonyl)-1-adamantyl]oxy]pentanoate;5-[[3-(4-fluorophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate;5-[[3-(4-iodophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate (CID 165010359) is 5-[(3-cyclohexyloxycarbonyl-1-adamantyl)oxy]-2,5-dioxopentanoate;2,5-dioxo-5-[[3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-1-adamantyl]oxy]pentanoate;2,5-dioxo-5-[[3-(2,2,2-trifluoroethoxycarbonyl)-1-adamantyl]oxy]pentanoate;5-[[3-(4-fluorophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate;5-[[3-(4-iodophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate.
What is the SMILES notation for 5-[(3-cyclohexyloxycarbonyl-1-adamantyl)oxy]-2,5-dioxopentanoate;2,5-dioxo-5-[[3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-1-adamantyl]oxy]pentanoate;2,5-dioxo-5-[[3-(2,2,2-trifluoroethoxycarbonyl)-1-adamantyl]oxy]pentanoate;5-[[3-(4-fluorophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate;5-[[3-(4-iodophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate?
The canonical SMILES for 5-[(3-cyclohexyloxycarbonyl-1-adamantyl)oxy]-2,5-dioxopentanoate;2,5-dioxo-5-[[3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-1-adamantyl]oxy]pentanoate;2,5-dioxo-5-[[3-(2,2,2-trifluoroethoxycarbonyl)-1-adamantyl]oxy]pentanoate;5-[[3-(4-fluorophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate;5-[[3-(4-iodophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate is O=C(CCC(=O)C(=O)[O-])OC12CC3CC(C1)CC(C(=O)OC1C4CC5C(=O)OC1C5C4)(C3)C2.O=C(CCC(=O)C(=O)[O-])OC12CC3CC(C1)CC(C(=O)OC1CCCCC1)(C3)C2.O=C(CCC(=O)C(=O)[O-])OC12CC3CC(C1)CC(C(=O)OCC(F)(F)F)(C3)C2.O=C(CCC(=O)C(=O)[O-])OC12CC3CC(C1)CC(C(=O)Oc1ccc(F)cc1)(C3)C2.O=C(CCC(=O)C(=O)[O-])OC12CC3CC(C1)CC(C(=O)Oc1ccc(I)cc1)(C3)C2.
What is the InChIKey of 5-[(3-cyclohexyloxycarbonyl-1-adamantyl)oxy]-2,5-dioxopentanoate;2,5-dioxo-5-[[3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-1-adamantyl]oxy]pentanoate;2,5-dioxo-5-[[3-(2,2,2-trifluoroethoxycarbonyl)-1-adamantyl]oxy]pentanoate;5-[[3-(4-fluorophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate;5-[[3-(4-iodophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate?
The InChIKey is JPKUVEQVKHELAF-UHFFFAOYSA-I. The full InChI is InChI=1S/C24H28O9.C22H23FO7.C22H23IO7.C22H30O7.C18H21F3O7/c25-16(20(27)28)1-2-17(26)33-24-8-11-3-12(9-24)7-23(6-11,10-24)22(30)32-18-13-4-14-15(5-13)21(29)31-19(14)18;2*23-15-1-3-16(4-2-15)29-20(28)21-8-13-7-14(9-21)11-22(10-13,12-21)30-18(25)6-5-17(24)19(26)27;23-17(19(25)26)6-7-18(24)29-22-11-14-8-15(12-22)10-21(9-14,13-22)20(27)28-16-4-2-1-3-5-16;19-18(20,21)9-27-15(26)16-4-10-3-11(5-16)7-17(6-10,8-16)28-13(23)2-1-12(22)14(24)25/h11-15,18-19H,1-10H2,(H,27,28);2*1-4,13-14H,5-12H2,(H,26,27);14-16H,1-13H2,(H,25,26);10-11H,1-9H2,(H,24,25)/p-5.
What are the key properties of 5-[(3-cyclohexyloxycarbonyl-1-adamantyl)oxy]-2,5-dioxopentanoate;2,5-dioxo-5-[[3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-1-adamantyl]oxy]pentanoate;2,5-dioxo-5-[[3-(2,2,2-trifluoroethoxycarbonyl)-1-adamantyl]oxy]pentanoate;5-[[3-(4-fluorophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate;5-[[3-(4-iodophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate?
5-[(3-cyclohexyloxycarbonyl-1-adamantyl)oxy]-2,5-dioxopentanoate;2,5-dioxo-5-[[3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-1-adamantyl]oxy]pentanoate;2,5-dioxo-5-[[3-(2,2,2-trifluoroethoxycarbonyl)-1-adamantyl]oxy]pentanoate;5-[[3-(4-fluorophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate;5-[[3-(4-iodophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate has a molecular weight of 2213.01 g/mol, XLogP of 7.27, 35 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyclohexyloxycarbonyl-1-adamantyl)oxy]-2,5-dioxopentanoate;2,5-dioxo-5-[[3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]-1-adamantyl]oxy]pentanoate;2,5-dioxo-5-[[3-(2,2,2-trifluoroethoxycarbonyl)-1-adamantyl]oxy]pentanoate;5-[[3-(4-fluorophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate;5-[[3-(4-iodophenoxy)carbonyl-1-adamantyl]oxy]-2,5-dioxopentanoate is sourced from PubChem (CID 165010359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).