[3-(2-hydroxy-2-methylpropanoyl)oxy-2,2-dimethylpropyl] 2,2-dimethylbutanoate;[3-(2-hydroxy-2-methylpropanoyl)oxy-2-[(2-hydroxy-2-methylpropanoyl)oxymethyl]-2-methylpropyl] 2,2-dimethylbutanoate;methane;2,2,2-trifluoroethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C77H138F6O25 — CID 158577883

About [3-(2-hydroxy-2-methylpropanoyl)oxy-2,2-dimethylpropyl] 2,2-dimethylbutanoate;[3-(2-hydroxy-2-methylpropanoyl)oxy-2-[(2-hydroxy-2-methylpropanoyl)oxymethyl]-2-methylpropyl] 2,2-dimethylbutanoate;methane;2,2,2-trifluoroethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

[3-(2-hydroxy-2-methylpropanoyl)oxy-2,2-dimethylpropyl] 2,2-dimethylbutanoate;[3-(2-hydroxy-2-methylpropanoyl)oxy-2-[(2-hydroxy-2-methylpropanoyl)oxymethyl]-2-methylpropyl] 2,2-dimethylbutanoate;methane;2,2,2-trifluoroethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 158577883) has the molecular formula C77H138F6O25 and a molecular weight of 1577.91 g/mol. Its IUPAC name is [3-(2-hydroxy-2-methylpropanoyl)oxy-2,2-dimethylpropyl] 2,2-dimethylbutanoate;[3-(2-hydroxy-2-methylpropanoyl)oxy-2-[(2-hydroxy-2-methylpropanoyl)oxymethyl]-2-methylpropyl] 2,2-dimethylbutanoate;methane;2,2,2-trifluoroethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: [3-(2-hydroxy-2-methylpropanoyl)oxy-2,2-dimethylpropyl] 2,2-dimethylbutanoate;[3-(2-hydroxy-2-methylpropanoyl)oxy-2-[(2-hydroxy-2-methylpropanoyl)oxymethyl]-2-methylpropyl] 2,2-dimethylbutanoate;methane;2,2,2-trifluoroethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 158577883
• Molecular Formula: C77H138F6O25
• Molecular Weight: 1577.91 g/mol
• Exact Mass: 1576.94
• IUPAC Name: [3-(2-hydroxy-2-methylpropanoyl)oxy-2,2-dimethylpropyl] 2,2-dimethylbutanoate;[3-(2-hydroxy-2-methylpropanoyl)oxy-2-[(2-hydroxy-2-methylpropanoyl)oxymethyl]-2-methylpropyl] 2,2-dimethylbutanoate;methane;2,2,2-trifluoroethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)F.CCC(C)(C)C(=O)OCC(C)(C)COC(=O)C(C)(C)O.CCC(C)(C)C(=O)OCC(C)(COC(=O)C(C)(C)O)COC(=O)C(C)(C)O
• InChI: InChI=1S/C19H34O8.C18H23F3O6.C17H21F3O6.C15H28O5.8CH4/c1-9-16(2,3)13(20)25-10-19(8,11-26-14(21)17(4,5)23)12-27-15(22)18(6,7)24;1-5-17(3,4)16(24)27-13-9-6-8-11(15(23)26-12(8)13)10(9)14(22)25-7(2)18(19,20)21;1-4-16(2,3)15(23)26-12-7-5-8-10(14(22)25-11(8)12)9(7)13(21)24-6-17(18,19)20;1-8-14(4,5)11(16)19-9-13(2,3)10-20-12(17)15(6,7)18;;;;;;;;/h23-24H,9-12H2,1-8H3;7-13H,5-6H2,1-4H3;7-12H,4-6H2,1-3H3;18H,8-10H2,1-7H3;8*1H4
• InChIKey: HSWQNWBUKLGSII-UHFFFAOYSA-N
• XLogP: 13.88
• TPSA: 349.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 27
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1577.91
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxy-2-methylpropanoyl)oxy-2,2-dimethylpropyl] 2,2-dimethylbutanoate;[3-(2-hydroxy-2-methylpropanoyl)oxy-2-[(2-hydroxy-2-methylpropanoyl)oxymethyl]-2-methylpropyl] 2,2-dimethylbutanoate;methane;2,2,2-trifluoroethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The IUPAC name of [3-(2-hydroxy-2-methylpropanoyl)oxy-2,2-dimethylpropyl] 2,2-dimethylbutanoate;[3-(2-hydroxy-2-methylpropanoyl)oxy-2-[(2-hydroxy-2-methylpropanoyl)oxymethyl]-2-methylpropyl] 2,2-dimethylbutanoate;methane;2,2,2-trifluoroethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 158577883) is [3-(2-hydroxy-2-methylpropanoyl)oxy-2,2-dimethylpropyl] 2,2-dimethylbutanoate;[3-(2-hydroxy-2-methylpropanoyl)oxy-2-[(2-hydroxy-2-methylpropanoyl)oxymethyl]-2-methylpropyl] 2,2-dimethylbutanoate;methane;2,2,2-trifluoroethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

What is the SMILES notation for [3-(2-hydroxy-2-methylpropanoyl)oxy-2,2-dimethylpropyl] 2,2-dimethylbutanoate;[3-(2-hydroxy-2-methylpropanoyl)oxy-2-[(2-hydroxy-2-methylpropanoyl)oxymethyl]-2-methylpropyl] 2,2-dimethylbutanoate;methane;2,2,2-trifluoroethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The canonical SMILES for [3-(2-hydroxy-2-methylpropanoyl)oxy-2,2-dimethylpropyl] 2,2-dimethylbutanoate;[3-(2-hydroxy-2-methylpropanoyl)oxy-2-[(2-hydroxy-2-methylpropanoyl)oxymethyl]-2-methylpropyl] 2,2-dimethylbutanoate;methane;2,2,2-trifluoroethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)F.CCC(C)(C)C(=O)OCC(C)(C)COC(=O)C(C)(C)O.CCC(C)(C)C(=O)OCC(C)(COC(=O)C(C)(C)O)COC(=O)C(C)(C)O.

What is the InChIKey of [3-(2-hydroxy-2-methylpropanoyl)oxy-2,2-dimethylpropyl] 2,2-dimethylbutanoate;[3-(2-hydroxy-2-methylpropanoyl)oxy-2-[(2-hydroxy-2-methylpropanoyl)oxymethyl]-2-methylpropyl] 2,2-dimethylbutanoate;methane;2,2,2-trifluoroethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The InChIKey is HSWQNWBUKLGSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O8.C18H23F3O6.C17H21F3O6.C15H28O5.8CH4/c1-9-16(2,3)13(20)25-10-19(8,11-26-14(21)17(4,5)23)12-27-15(22)18(6,7)24;1-5-17(3,4)16(24)27-13-9-6-8-11(15(23)26-12(8)13)10(9)14(22)25-7(2)18(19,20)21;1-4-16(2,3)15(23)26-12-7-5-8-10(14(22)25-11(8)12)9(7)13(21)24-6-17(18,19)20;1-8-14(4,5)11(16)19-9-13(2,3)10-20-12(17)15(6,7)18;;;;;;;;/h23-24H,9-12H2,1-8H3;7-13H,5-6H2,1-4H3;7-12H,4-6H2,1-3H3;18H,8-10H2,1-7H3;8*1H4.

What are the key properties of [3-(2-hydroxy-2-methylpropanoyl)oxy-2,2-dimethylpropyl] 2,2-dimethylbutanoate;[3-(2-hydroxy-2-methylpropanoyl)oxy-2-[(2-hydroxy-2-methylpropanoyl)oxymethyl]-2-methylpropyl] 2,2-dimethylbutanoate;methane;2,2,2-trifluoroethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

[3-(2-hydroxy-2-methylpropanoyl)oxy-2,2-dimethylpropyl] 2,2-dimethylbutanoate;[3-(2-hydroxy-2-methylpropanoyl)oxy-2-[(2-hydroxy-2-methylpropanoyl)oxymethyl]-2-methylpropyl] 2,2-dimethylbutanoate;methane;2,2,2-trifluoroethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 1577.91 g/mol, XLogP of 13.88, 27 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-hydroxy-2-methylpropanoyl)oxy-2,2-dimethylpropyl] 2,2-dimethylbutanoate;[3-(2-hydroxy-2-methylpropanoyl)oxy-2-[(2-hydroxy-2-methylpropanoyl)oxymethyl]-2-methylpropyl] 2,2-dimethylbutanoate;methane;2,2,2-trifluoroethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 158577883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).