[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate

C133H189F9O34 — CID 162099716

About [2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate

[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate (PubChem CID 162099716) has the molecular formula C133H189F9O34 and a molecular weight of 2502.92 g/mol. Its IUPAC name is [2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
• PubChem CID: 162099716
• Molecular Formula: C133H189F9O34
• Molecular Weight: 2502.92 g/mol
• Exact Mass: 2501.29
• IUPAC Name: [2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OCC(=O)OC(C)(C)C13CC4CC(CC(C4)C1)C3)C2.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C(=O)OCC(=O)OC1(CC)C3CC4CC(C3)CC1C4)C2.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1
• InChI: InChI=1S/C31H42O10.C30H42O8.C18H28F6O4.C16H26O3.C15H20O7.C13H17F3O.C10H14O/c1-5-29(3,4)26(34)37-14-22(32)39-24-18-12-21-25(24)40-28(36)30(21,13-18)27(35)38-15-23(33)41-31(6-2)19-8-16-7-17(10-19)11-20(31)9-16;1-6-27(2,3)24(32)36-22-19-10-20-23(22)37-26(34)30(20,14-19)25(33)35-15-21(31)38-28(4,5)29-11-16-7-17(12-29)9-18(8-16)13-29;1-6-14(2,3)13(25)28-12-8-10(15(4,26)17(19,20)21)7-11(9-12)16(5,27)18(22,23)24;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-15(2,3)14(18)19-6-9(16)21-11-8-5-7-10(20-8)12(11)22-13(7)17;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-3-8(2)9-4-6-10(11)7-5-9/h16-21,24-25H,5-15H2,1-4H3;16-20,22-23H,6-15H2,1-5H3;10-12,26-27H,6-9H2,1-5H3;11-12,18H,4-10H2,1-3H3;7-8,10-12H,4-6H2,1-3H3;5-9,17H,4H2,1-3H3;4-8,11H,3H2,1-2H3
• InChIKey: ZESHMMFMIZLTST-UHFFFAOYSA-N
• XLogP: 22.78
• TPSA: 478.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 36
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2502.92
LogP ≤ 5	22.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?

The IUPAC name of [2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate (CID 162099716) is [2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate.

What is the SMILES notation for [2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?

The canonical SMILES for [2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OCC(=O)OC(C)(C)C13CC4CC(CC(C4)C1)C3)C2.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C(=O)OCC(=O)OC1(CC)C3CC4CC(C3)CC1C4)C2.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.

What is the InChIKey of [2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?

The InChIKey is ZESHMMFMIZLTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O10.C30H42O8.C18H28F6O4.C16H26O3.C15H20O7.C13H17F3O.C10H14O/c1-5-29(3,4)26(34)37-14-22(32)39-24-18-12-21-25(24)40-28(36)30(21,13-18)27(35)38-15-23(33)41-31(6-2)19-8-16-7-17(10-19)11-20(31)9-16;1-6-27(2,3)24(32)36-22-19-10-20-23(22)37-26(34)30(20,14-19)25(33)35-15-21(31)38-28(4,5)29-11-16-7-17(12-29)9-18(8-16)13-29;1-6-14(2,3)13(25)28-12-8-10(15(4,26)17(19,20)21)7-11(9-12)16(5,27)18(22,23)24;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-15(2,3)14(18)19-6-9(16)21-11-8-5-7-10(20-8)12(11)22-13(7)17;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-3-8(2)9-4-6-10(11)7-5-9/h16-21,24-25H,5-15H2,1-4H3;16-20,22-23H,6-15H2,1-5H3;10-12,26-27H,6-9H2,1-5H3;11-12,18H,4-10H2,1-3H3;7-8,10-12H,4-6H2,1-3H3;5-9,17H,4H2,1-3H3;4-8,11H,3H2,1-2H3.

What are the key properties of [2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?

[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate has a molecular weight of 2502.92 g/mol, XLogP of 22.78, 36 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 162099716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).