(2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2,2-dimethylpropyl adamantane-1-carboxylate;2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 3-methyladamantane-1-carboxylate;2,2-dimethylpropyl 4-oxoadamantane-1-carboxylate;2,2-dimethylpropyl 3-phenyladamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate

C139H212F6O23 — CID 157180650

About (2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2,2-dimethylpropyl adamantane-1-carboxylate;2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 3-methyladamantane-1-carboxylate;2,2-dimethylpropyl 4-oxoadamantane-1-carboxylate;2,2-dimethylpropyl 3-phenyladamantane-1-carboxylate;(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;2,2-dimethylpropyl adamantane-1-carboxylate;2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 3-methyladamantane-1-carboxylate;2,2-dimethylpropyl 4-oxoadamantane-1-carboxylate;2,2-dimethylpropyl 3-phenyladamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate (PubChem CID 157180650) has the molecular formula C139H212F6O23 and a molecular weight of 2365.19 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;2,2-dimethylpropyl adamantane-1-carboxylate;2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 3-methyladamantane-1-carboxylate;2,2-dimethylpropyl 4-oxoadamantane-1-carboxylate;2,2-dimethylpropyl 3-phenyladamantane-1-carboxylate;(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;2,2-dimethylpropyl adamantane-1-carboxylate;2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 3-methyladamantane-1-carboxylate;2,2-dimethylpropyl 4-oxoadamantane-1-carboxylate;2,2-dimethylpropyl 3-phenyladamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate
• PubChem CID: 157180650
• Molecular Formula: C139H212F6O23
• Molecular Weight: 2365.19 g/mol
• Exact Mass: 2363.53
• IUPAC Name: (2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2,2-dimethylpropyl adamantane-1-carboxylate;2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 3-methyladamantane-1-carboxylate;2,2-dimethylpropyl 4-oxoadamantane-1-carboxylate;2,2-dimethylpropyl 3-phenyladamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate
• SMILES: 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)COC(=O)C12CC3CC(C1)C(=O)C(C3)C2.CC(C)(C)COC(=O)C12CC3CC(C1)C(O)C(C3)C2.CC(C)(C)COC(=O)C12CC3CC(C1)CC(c1ccccc1)(C3)C2.CC(C)(C)COC(=O)C12CC3CC(CC(C)(C3)C1)C2.CC(C)(C)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(C)(C)COC(=O)C12CC3CC(CC(O)(C3)C1)C2
• InChI: InChI=1S/C22H30O2.C20H28F4O4.C17H28O2.C16H24F2O4.2C16H26O3.C16H24O3.C16H26O2/c1-20(2,3)15-24-19(23)22-12-16-9-17(13-22)11-21(10-16,14-22)18-7-5-4-6-8-18;1-16(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;1-15(2,3)11-19-14(18)17-8-12-5-13(9-17)7-16(4,6-12)10-17;1-12(2,3)16(17,18)9-21-11(20)15-8-7-14(6,10(19)22-15)13(15,4)5;1-14(2,3)10-19-13(17)15-5-11-4-12(6-15)8-16(18,7-11)9-15;2*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)10-18-14(17)16-7-11-4-12(8-16)6-13(5-11)9-16/h4-8,16-17H,9-15H2,1-3H3;12-14H,4-11H2,1-3H3;12-13H,5-11H2,1-4H3;7-9H2,1-6H3;11-12,18H,4-10H2,1-3H3;10-13,17H,4-9H2,1-3H3;10-12H,4-9H2,1-3H3;11-13H,4-10H2,1-3H3
• InChIKey: AONLUMOWRJOVBW-UHFFFAOYSA-N
• XLogP: 29.48
• TPSA: 312.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2365.19
LogP ≤ 5	29.48
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': '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;2,2-dimethylpropyl adamantane-1-carboxylate;2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 3-methyladamantane-1-carboxylate;2,2-dimethylpropyl 4-oxoadamantane-1-carboxylate;2,2-dimethylpropyl 3-phenyladamantane-1-carboxylate;(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;2,2-dimethylpropyl adamantane-1-carboxylate;2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 3-methyladamantane-1-carboxylate;2,2-dimethylpropyl 4-oxoadamantane-1-carboxylate;2,2-dimethylpropyl 3-phenyladamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate (CID 157180650) is (2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2,2-dimethylpropyl adamantane-1-carboxylate;2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 3-methyladamantane-1-carboxylate;2,2-dimethylpropyl 4-oxoadamantane-1-carboxylate;2,2-dimethylpropyl 3-phenyladamantane-1-carboxylate;(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;2,2-dimethylpropyl adamantane-1-carboxylate;2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 3-methyladamantane-1-carboxylate;2,2-dimethylpropyl 4-oxoadamantane-1-carboxylate;2,2-dimethylpropyl 3-phenyladamantane-1-carboxylate;(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;2,2-dimethylpropyl adamantane-1-carboxylate;2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 3-methyladamantane-1-carboxylate;2,2-dimethylpropyl 4-oxoadamantane-1-carboxylate;2,2-dimethylpropyl 3-phenyladamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate is 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)COC(=O)C12CC3CC(C1)C(=O)C(C3)C2.CC(C)(C)COC(=O)C12CC3CC(C1)C(O)C(C3)C2.CC(C)(C)COC(=O)C12CC3CC(C1)CC(c1ccccc1)(C3)C2.CC(C)(C)COC(=O)C12CC3CC(CC(C)(C3)C1)C2.CC(C)(C)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(C)(C)COC(=O)C12CC3CC(CC(O)(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;2,2-dimethylpropyl adamantane-1-carboxylate;2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 3-methyladamantane-1-carboxylate;2,2-dimethylpropyl 4-oxoadamantane-1-carboxylate;2,2-dimethylpropyl 3-phenyladamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate?

The InChIKey is AONLUMOWRJOVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2.C20H28F4O4.C17H28O2.C16H24F2O4.2C16H26O3.C16H24O3.C16H26O2/c1-20(2,3)15-24-19(23)22-12-16-9-17(13-22)11-21(10-16,14-22)18-7-5-4-6-8-18;1-16(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;1-15(2,3)11-19-14(18)17-8-12-5-13(9-17)7-16(4,6-12)10-17;1-12(2,3)16(17,18)9-21-11(20)15-8-7-14(6,10(19)22-15)13(15,4)5;1-14(2,3)10-19-13(17)15-5-11-4-12(6-15)8-16(18,7-11)9-15;2*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)10-18-14(17)16-7-11-4-12(8-16)6-13(5-11)9-16/h4-8,16-17H,9-15H2,1-3H3;12-14H,4-11H2,1-3H3;12-13H,5-11H2,1-4H3;7-9H2,1-6H3;11-12,18H,4-10H2,1-3H3;10-13,17H,4-9H2,1-3H3;10-12H,4-9H2,1-3H3;11-13H,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;2,2-dimethylpropyl adamantane-1-carboxylate;2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 3-methyladamantane-1-carboxylate;2,2-dimethylpropyl 4-oxoadamantane-1-carboxylate;2,2-dimethylpropyl 3-phenyladamantane-1-carboxylate;(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;2,2-dimethylpropyl adamantane-1-carboxylate;2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 3-methyladamantane-1-carboxylate;2,2-dimethylpropyl 4-oxoadamantane-1-carboxylate;2,2-dimethylpropyl 3-phenyladamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate has a molecular weight of 2365.19 g/mol, XLogP of 29.48, 18 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;2,2-dimethylpropyl adamantane-1-carboxylate;2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 3-methyladamantane-1-carboxylate;2,2-dimethylpropyl 4-oxoadamantane-1-carboxylate;2,2-dimethylpropyl 3-phenyladamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 157180650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).