5-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;5-[2-(1-adamantyloxy)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;5-(4-tert-butylphenoxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-phenoxypentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-(2,4,6-trimethylphenoxy)pentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[2,4,6-tri(propan-2-yl)phenoxy]pentanoate

C119H111F42O37-7 — CID 164992972

About 5-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;5-[2-(1-adamantyloxy)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;5-(4-tert-butylphenoxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-phenoxypentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-(2,4,6-trimethylphenoxy)pentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[2,4,6-tri(propan-2-yl)phenoxy]pentanoate

5-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;5-[2-(1-adamantyloxy)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;5-(4-tert-butylphenoxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-phenoxypentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-(2,4,6-trimethylphenoxy)pentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[2,4,6-tri(propan-2-yl)phenoxy]pentanoate (PubChem CID 164992972) has the molecular formula C119H111F42O37-7 and a molecular weight of 2931.08 g/mol. Its IUPAC name is 5-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;5-[2-(1-adamantyloxy)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;5-(4-tert-butylphenoxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-phenoxypentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-(2,4,6-trimethylphenoxy)pentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[2,4,6-tri(propan-2-yl)phenoxy]pentanoate.

Molecular Properties

• Compound Name: 5-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;5-[2-(1-adamantyloxy)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;5-(4-tert-butylphenoxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-phenoxypentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-(2,4,6-trimethylphenoxy)pentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[2,4,6-tri(propan-2-yl)phenoxy]pentanoate
• PubChem CID: 164992972
• Molecular Formula: C119H111F42O37-7
• Molecular Weight: 2931.08 g/mol
• Exact Mass: 2929.62
• IUPAC Name: 5-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;5-[2-(1-adamantyloxy)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;5-(4-tert-butylphenoxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-phenoxypentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-(2,4,6-trimethylphenoxy)pentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[2,4,6-tri(propan-2-yl)phenoxy]pentanoate
• SMILES: CC(C)(C)c1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-])cc1.CC(C)c1cc(C(C)C)c(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-])c(C(C)C)c1.Cc1cc(C)c(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-])c(C)c1.O=C(COC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-])OC12CC3CC(CC(C3)C1)C2.O=C(OCCO)C12CC3CC(CC(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-])(C3)C1)C2.O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(=O)Oc1ccccc1.O=C1OC2C3CC(C2OC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-])C(C(=O)OC24CC5CC(CC(C5)C2)C4)C13
• InChI: InChI=1S/C24H24F6O8.C20H24F6O4.C18H20F6O7.C17H18F6O6.C15H14F6O4.C14H12F6O4.C11H6F6O4/c25-22(26,19(33)34)24(29,30)23(27,28)20(35)37-16-12-4-11-13(17(31)36-15(11)16)14(12)18(32)38-21-5-8-1-9(6-21)3-10(2-8)7-21;1-9(2)12-7-13(10(3)4)15(14(8-12)11(5)6)30-17(29)19(23,24)20(25,26)18(21,22)16(27)28;19-16(20,11(26)27)18(23,24)17(21,22)13(29)31-15-6-9-3-10(7-15)5-14(4-9,8-15)12(28)30-2-1-25;18-15(19,12(25)26)17(22,23)16(20,21)13(27)28-7-11(24)29-14-4-8-1-9(5-14)3-10(2-8)6-14;1-12(2,3)8-4-6-9(7-5-8)25-11(24)14(18,19)15(20,21)13(16,17)10(22)23;1-6-4-7(2)9(8(3)5-6)24-11(23)13(17,18)14(19,20)12(15,16)10(21)22;12-9(13,7(18)19)11(16,17)10(14,15)8(20)21-6-4-2-1-3-5-6/h8-16H,1-7H2,(H,33,34);7-11H,1-6H3,(H,27,28);9-10,25H,1-8H2,(H,26,27);8-10H,1-7H2,(H,25,26);4-7H,1-3H3,(H,22,23);4-5H,1-3H3,(H,21,22);1-5H,(H,18,19)/p-7
• InChIKey: HDAMDDZAMBZJBC-UHFFFAOYSA-G
• XLogP: 15.21
• TPSA: 590.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 37
• Rotatable Bonds: 45
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2931.08
LogP ≤ 5	15.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;5-[2-(1-adamantyloxy)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;5-(4-tert-butylphenoxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-phenoxypentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-(2,4,6-trimethylphenoxy)pentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[2,4,6-tri(propan-2-yl)phenoxy]pentanoate?

The IUPAC name of 5-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;5-[2-(1-adamantyloxy)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;5-(4-tert-butylphenoxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-phenoxypentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-(2,4,6-trimethylphenoxy)pentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[2,4,6-tri(propan-2-yl)phenoxy]pentanoate (CID 164992972) is 5-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;5-[2-(1-adamantyloxy)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;5-(4-tert-butylphenoxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-phenoxypentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-(2,4,6-trimethylphenoxy)pentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[2,4,6-tri(propan-2-yl)phenoxy]pentanoate.

What is the SMILES notation for 5-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;5-[2-(1-adamantyloxy)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;5-(4-tert-butylphenoxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-phenoxypentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-(2,4,6-trimethylphenoxy)pentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[2,4,6-tri(propan-2-yl)phenoxy]pentanoate?

The canonical SMILES for 5-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;5-[2-(1-adamantyloxy)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;5-(4-tert-butylphenoxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-phenoxypentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-(2,4,6-trimethylphenoxy)pentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[2,4,6-tri(propan-2-yl)phenoxy]pentanoate is CC(C)(C)c1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-])cc1.CC(C)c1cc(C(C)C)c(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-])c(C(C)C)c1.Cc1cc(C)c(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-])c(C)c1.O=C(COC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-])OC12CC3CC(CC(C3)C1)C2.O=C(OCCO)C12CC3CC(CC(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-])(C3)C1)C2.O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(=O)Oc1ccccc1.O=C1OC2C3CC(C2OC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-])C(C(=O)OC24CC5CC(CC(C5)C2)C4)C13.

What is the InChIKey of 5-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;5-[2-(1-adamantyloxy)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;5-(4-tert-butylphenoxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-phenoxypentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-(2,4,6-trimethylphenoxy)pentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[2,4,6-tri(propan-2-yl)phenoxy]pentanoate?

The InChIKey is HDAMDDZAMBZJBC-UHFFFAOYSA-G. The full InChI is InChI=1S/C24H24F6O8.C20H24F6O4.C18H20F6O7.C17H18F6O6.C15H14F6O4.C14H12F6O4.C11H6F6O4/c25-22(26,19(33)34)24(29,30)23(27,28)20(35)37-16-12-4-11-13(17(31)36-15(11)16)14(12)18(32)38-21-5-8-1-9(6-21)3-10(2-8)7-21;1-9(2)12-7-13(10(3)4)15(14(8-12)11(5)6)30-17(29)19(23,24)20(25,26)18(21,22)16(27)28;19-16(20,11(26)27)18(23,24)17(21,22)13(29)31-15-6-9-3-10(7-15)5-14(4-9,8-15)12(28)30-2-1-25;18-15(19,12(25)26)17(22,23)16(20,21)13(27)28-7-11(24)29-14-4-8-1-9(5-14)3-10(2-8)6-14;1-12(2,3)8-4-6-9(7-5-8)25-11(24)14(18,19)15(20,21)13(16,17)10(22)23;1-6-4-7(2)9(8(3)5-6)24-11(23)13(17,18)14(19,20)12(15,16)10(21)22;12-9(13,7(18)19)11(16,17)10(14,15)8(20)21-6-4-2-1-3-5-6/h8-16H,1-7H2,(H,33,34);7-11H,1-6H3,(H,27,28);9-10,25H,1-8H2,(H,26,27);8-10H,1-7H2,(H,25,26);4-7H,1-3H3,(H,22,23);4-5H,1-3H3,(H,21,22);1-5H,(H,18,19)/p-7.

What are the key properties of 5-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;5-[2-(1-adamantyloxy)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;5-(4-tert-butylphenoxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-phenoxypentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-(2,4,6-trimethylphenoxy)pentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[2,4,6-tri(propan-2-yl)phenoxy]pentanoate?

5-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;5-[2-(1-adamantyloxy)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;5-(4-tert-butylphenoxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-phenoxypentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-(2,4,6-trimethylphenoxy)pentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[2,4,6-tri(propan-2-yl)phenoxy]pentanoate has a molecular weight of 2931.08 g/mol, XLogP of 15.21, 45 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;5-[2-(1-adamantyloxy)-2-oxoethoxy]-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;5-(4-tert-butylphenoxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-phenoxypentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-(2,4,6-trimethylphenoxy)pentanoate;2,2,3,3,4,4-hexafluoro-5-oxo-5-[2,4,6-tri(propan-2-yl)phenoxy]pentanoate is sourced from PubChem (CID 164992972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).