(2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(2-fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;1-methoxyethyl 3-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;1-methoxyethyl 4-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)methoxy]-2-oxoethyl] 2,2-dimethylpropanoate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate

C111H171F7O26 — CID 158293742

About (2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(2-fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;1-methoxyethyl 3-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;1-methoxyethyl 4-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)methoxy]-2-oxoethyl] 2,2-dimethylpropanoate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate

(2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(2-fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;1-methoxyethyl 3-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;1-methoxyethyl 4-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)methoxy]-2-oxoethyl] 2,2-dimethylpropanoate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate (PubChem CID 158293742) has the molecular formula C111H171F7O26 and a molecular weight of 2054.55 g/mol. Its IUPAC name is (2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(2-fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;1-methoxyethyl 3-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;1-methoxyethyl 4-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)methoxy]-2-oxoethyl] 2,2-dimethylpropanoate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: (2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(2-fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;1-methoxyethyl 3-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;1-methoxyethyl 4-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)methoxy]-2-oxoethyl] 2,2-dimethylpropanoate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate
• PubChem CID: 158293742
• Molecular Formula: C111H171F7O26
• Molecular Weight: 2054.55 g/mol
• Exact Mass: 2053.19
• IUPAC Name: (2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(2-fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;1-methoxyethyl 3-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;1-methoxyethyl 4-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)methoxy]-2-oxoethyl] 2,2-dimethylpropanoate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCC(=O)OCC1(C)C2CC3CC(C2)CC1C3.CC(C)(C)C(=O)OCC12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.CC(C)(C)C(F)(F)COC(=O)C12CCC(C)(C(=O)O1)C2(C)C.CC(C)(C)C(F)COC(=O)C12CCC(C)(C(=O)O1)C2(C)C.COC(C)OC(=O)C12CC3CC(C1)C(COC(=O)C(C)(C)C)C(C3)C2.COC(C)OC(=O)C12CC3CC(CC(COC(=O)C(C)(C)C)(C3)C1)C2
• InChI: InChI=1S/C20H28F4O4.2C20H32O5.C19H30O4.C16H24F2O4.C16H25FO4/c1-16(2,3)15(25)26-9-17-6-12-4-13(7-17)20(14(5-12)8-17)27-10-18(21,22)19(23,24)11-28-20;1-13(23-5)25-17(22)20-9-14-6-15(10-20)8-19(7-14,11-20)12-24-16(21)18(2,3)4;1-12(23-5)25-18(22)20-8-13-6-14(9-20)16(15(7-13)10-20)11-24-17(21)19(2,3)4;1-18(2,3)17(21)22-10-16(20)23-11-19(4)14-6-12-5-13(8-14)9-15(19)7-12;1-12(2,3)16(17,18)9-21-11(20)15-8-7-14(6,10(19)22-15)13(15,4)5;1-13(2,3)10(17)9-20-12(19)16-8-7-15(6,11(18)21-16)14(16,4)5/h12-14H,4-11H2,1-3H3;13-15H,6-12H2,1-5H3;12-16H,6-11H2,1-5H3;12-15H,5-11H2,1-4H3;7-9H2,1-6H3;10H,7-9H2,1-6H3
• InChIKey: GLQXHIMJJVHWIX-UHFFFAOYSA-N
• XLogP: 21.62
• TPSA: 326.22 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2054.55
LogP ≤ 5	21.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(2-fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;1-methoxyethyl 3-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;1-methoxyethyl 4-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)methoxy]-2-oxoethyl] 2,2-dimethylpropanoate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate?

The IUPAC name of (2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(2-fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;1-methoxyethyl 3-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;1-methoxyethyl 4-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)methoxy]-2-oxoethyl] 2,2-dimethylpropanoate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate (CID 158293742) is (2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(2-fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;1-methoxyethyl 3-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;1-methoxyethyl 4-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)methoxy]-2-oxoethyl] 2,2-dimethylpropanoate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate.

What is the SMILES notation for (2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(2-fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;1-methoxyethyl 3-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;1-methoxyethyl 4-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)methoxy]-2-oxoethyl] 2,2-dimethylpropanoate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate?

The canonical SMILES for (2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(2-fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;1-methoxyethyl 3-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;1-methoxyethyl 4-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)methoxy]-2-oxoethyl] 2,2-dimethylpropanoate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC(=O)OCC1(C)C2CC3CC(C2)CC1C3.CC(C)(C)C(=O)OCC12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.CC(C)(C)C(F)(F)COC(=O)C12CCC(C)(C(=O)O1)C2(C)C.CC(C)(C)C(F)COC(=O)C12CCC(C)(C(=O)O1)C2(C)C.COC(C)OC(=O)C12CC3CC(C1)C(COC(=O)C(C)(C)C)C(C3)C2.COC(C)OC(=O)C12CC3CC(CC(COC(=O)C(C)(C)C)(C3)C1)C2.

What is the InChIKey of (2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(2-fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;1-methoxyethyl 3-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;1-methoxyethyl 4-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)methoxy]-2-oxoethyl] 2,2-dimethylpropanoate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate?

The InChIKey is GLQXHIMJJVHWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F4O4.2C20H32O5.C19H30O4.C16H24F2O4.C16H25FO4/c1-16(2,3)15(25)26-9-17-6-12-4-13(7-17)20(14(5-12)8-17)27-10-18(21,22)19(23,24)11-28-20;1-13(23-5)25-17(22)20-9-14-6-15(10-20)8-19(7-14,11-20)12-24-16(21)18(2,3)4;1-12(23-5)25-18(22)20-8-13-6-14(9-20)16(15(7-13)10-20)11-24-17(21)19(2,3)4;1-18(2,3)17(21)22-10-16(20)23-11-19(4)14-6-12-5-13(8-14)9-15(19)7-12;1-12(2,3)16(17,18)9-21-11(20)15-8-7-14(6,10(19)22-15)13(15,4)5;1-13(2,3)10(17)9-20-12(19)16-8-7-15(6,11(18)21-16)14(16,4)5/h12-14H,4-11H2,1-3H3;13-15H,6-12H2,1-5H3;12-16H,6-11H2,1-5H3;12-15H,5-11H2,1-4H3;7-9H2,1-6H3;10H,7-9H2,1-6H3.

What are the key properties of (2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(2-fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;1-methoxyethyl 3-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;1-methoxyethyl 4-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)methoxy]-2-oxoethyl] 2,2-dimethylpropanoate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate?

(2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(2-fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;1-methoxyethyl 3-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;1-methoxyethyl 4-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)methoxy]-2-oxoethyl] 2,2-dimethylpropanoate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate has a molecular weight of 2054.55 g/mol, XLogP of 21.62, 22 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(2-fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;1-methoxyethyl 3-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;1-methoxyethyl 4-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)methoxy]-2-oxoethyl] 2,2-dimethylpropanoate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 158293742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).