(2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;5-(2,2-dimethylpropoxymethyl)adamantan-2-ol;2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-oxoadamantane-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',1',2',2'-tetrafluorospiro[adamantane-4,5'-cycloheptane]-1-yl)methyl 2,2-dimethylpropanoate

C122H191F7O23 — CID 162084034

About (2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;5-(2,2-dimethylpropoxymethyl)adamantan-2-ol;2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-oxoadamantane-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',1',2',2'-tetrafluorospiro[adamantane-4,5'-cycloheptane]-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;5-(2,2-dimethylpropoxymethyl)adamantan-2-ol;2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-oxoadamantane-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',1',2',2'-tetrafluorospiro[adamantane-4,5'-cycloheptane]-1-yl)methyl 2,2-dimethylpropanoate (PubChem CID 162084034) has the molecular formula C122H191F7O23 and a molecular weight of 2158.83 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;5-(2,2-dimethylpropoxymethyl)adamantan-2-ol;2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-oxoadamantane-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',1',2',2'-tetrafluorospiro[adamantane-4,5'-cycloheptane]-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;5-(2,2-dimethylpropoxymethyl)adamantan-2-ol;2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-oxoadamantane-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',1',2',2'-tetrafluorospiro[adamantane-4,5'-cycloheptane]-1-yl)methyl 2,2-dimethylpropanoate
• PubChem CID: 162084034
• Molecular Formula: C122H191F7O23
• Molecular Weight: 2158.83 g/mol
• Exact Mass: 2157.37
• IUPAC Name: (2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;5-(2,2-dimethylpropoxymethyl)adamantan-2-ol;2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-oxoadamantane-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',1',2',2'-tetrafluorospiro[adamantane-4,5'-cycloheptane]-1-yl)methyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCC12CC3CC(C1)C1(CCC(F)(F)C(F)(F)CC1)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.CC(C)(C)COC(=O)C12CC3CC(C1)C(=O)C(C3)C2.CC(C)(C)COC(=O)C12CC3CC(CC(O)(C3)C1)C2.CC(C)(C)COCC12CC3CC(C1)C(O)C(C3)C2.COC(C)OC(=O)C12CC3CC(CC(COC(=O)C(C)(C)C)(C3)C1)C2
• InChI: InChI=1S/C22H32F4O2.C20H32O5.C16H24F2O4.C16H25FO4.C16H26O3.C16H24O3.C16H28O2/c1-18(2,3)17(27)28-13-19-10-14-8-15(11-19)20(16(9-14)12-19)4-6-21(23,24)22(25,26)7-5-20;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(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;1-14(2,3)10-19-13(17)15-5-11-4-12(6-15)8-16(18,7-11)9-15;1-15(2,3)9-19-14(18)16-6-10-4-11(7-16)13(17)12(5-10)8-16;1-15(2,3)9-18-10-16-6-11-4-12(7-16)14(17)13(5-11)8-16/h14-16H,4-13H2,1-3H3;13-15H,6-12H2,1-5H3;7-9H2,1-6H3;10H,7-9H2,1-6H3;11-12,18H,4-10H2,1-3H3;10-12H,4-9H2,1-3H3;11-14,17H,4-10H2,1-3H3
• InChIKey: ZCSJIBAEPPFRKF-UHFFFAOYSA-N
• XLogP: 25.41
• TPSA: 312.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2158.83
LogP ≤ 5	25.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

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;5-(2,2-dimethylpropoxymethyl)adamantan-2-ol;2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-oxoadamantane-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',1',2',2'-tetrafluorospiro[adamantane-4,5'-cycloheptane]-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;5-(2,2-dimethylpropoxymethyl)adamantan-2-ol;2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-oxoadamantane-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',1',2',2'-tetrafluorospiro[adamantane-4,5'-cycloheptane]-1-yl)methyl 2,2-dimethylpropanoate (CID 162084034) is (2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;5-(2,2-dimethylpropoxymethyl)adamantan-2-ol;2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-oxoadamantane-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',1',2',2'-tetrafluorospiro[adamantane-4,5'-cycloheptane]-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;5-(2,2-dimethylpropoxymethyl)adamantan-2-ol;2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-oxoadamantane-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',1',2',2'-tetrafluorospiro[adamantane-4,5'-cycloheptane]-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;5-(2,2-dimethylpropoxymethyl)adamantan-2-ol;2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-oxoadamantane-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',1',2',2'-tetrafluorospiro[adamantane-4,5'-cycloheptane]-1-yl)methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC12CC3CC(C1)C1(CCC(F)(F)C(F)(F)CC1)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.CC(C)(C)COC(=O)C12CC3CC(C1)C(=O)C(C3)C2.CC(C)(C)COC(=O)C12CC3CC(CC(O)(C3)C1)C2.CC(C)(C)COCC12CC3CC(C1)C(O)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;5-(2,2-dimethylpropoxymethyl)adamantan-2-ol;2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-oxoadamantane-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',1',2',2'-tetrafluorospiro[adamantane-4,5'-cycloheptane]-1-yl)methyl 2,2-dimethylpropanoate?

The InChIKey is ZCSJIBAEPPFRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F4O2.C20H32O5.C16H24F2O4.C16H25FO4.C16H26O3.C16H24O3.C16H28O2/c1-18(2,3)17(27)28-13-19-10-14-8-15(11-19)20(16(9-14)12-19)4-6-21(23,24)22(25,26)7-5-20;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(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;1-14(2,3)10-19-13(17)15-5-11-4-12(6-15)8-16(18,7-11)9-15;1-15(2,3)9-19-14(18)16-6-10-4-11(7-16)13(17)12(5-10)8-16;1-15(2,3)9-18-10-16-6-11-4-12(7-16)14(17)13(5-11)8-16/h14-16H,4-13H2,1-3H3;13-15H,6-12H2,1-5H3;7-9H2,1-6H3;10H,7-9H2,1-6H3;11-12,18H,4-10H2,1-3H3;10-12H,4-9H2,1-3H3;11-14,17H,4-10H2,1-3H3.

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;5-(2,2-dimethylpropoxymethyl)adamantan-2-ol;2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-oxoadamantane-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',1',2',2'-tetrafluorospiro[adamantane-4,5'-cycloheptane]-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;5-(2,2-dimethylpropoxymethyl)adamantan-2-ol;2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-oxoadamantane-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',1',2',2'-tetrafluorospiro[adamantane-4,5'-cycloheptane]-1-yl)methyl 2,2-dimethylpropanoate has a molecular weight of 2158.83 g/mol, XLogP of 25.41, 20 rotatable bonds, 2 hydrogen bond donors, and 23 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;5-(2,2-dimethylpropoxymethyl)adamantan-2-ol;2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-oxoadamantane-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',1',2',2'-tetrafluorospiro[adamantane-4,5'-cycloheptane]-1-yl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 162084034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).