[4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate

C49H73F17O14 — CID 158620336

About [4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate

[4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate (PubChem CID 158620336) has the molecular formula C49H73F17O14 and a molecular weight of 1209.07 g/mol. Its IUPAC name is [4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
• PubChem CID: 158620336
• Molecular Formula: C49H73F17O14
• Molecular Weight: 1209.07 g/mol
• Exact Mass: 1208.47
• IUPAC Name: [4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
• SMILES: C.C.C.CCC(C)(C)C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1(C)COC(OC(=O)C(C)C)(C(F)(F)F)C1(F)F.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C18H20F6O6.C16H23F5O5.C12H18F6O3.3CH4/c1-4-16(2,3)15(27)29-11-7-5-6-8(12(25)28-10(6)11)9(7)13(26)30-14(17(19,20)21)18(22,23)24;1-7-12(4,5)11(23)26-13(6)8-24-15(14(13,17)18,16(19,20)21)25-10(22)9(2)3;1-6-8(2,3)7(19)21-9(4,5)10(20,11(13,14)15)12(16,17)18;;;/h6-11,14H,4-5H2,1-3H3;9H,7-8H2,1-6H3;20H,6H2,1-5H3;3*1H4
• InChIKey: HXXKEDBQEUDTCD-UHFFFAOYSA-N
• XLogP: 12.53
• TPSA: 187.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1209.07
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate?

The IUPAC name of [4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate (CID 158620336) is [4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate.

What is the SMILES notation for [4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate?

The canonical SMILES for [4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate is C.C.C.CCC(C)(C)C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1(C)COC(OC(=O)C(C)C)(C(F)(F)F)C1(F)F.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)F.

What is the InChIKey of [4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate?

The InChIKey is HXXKEDBQEUDTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6O6.C16H23F5O5.C12H18F6O3.3CH4/c1-4-16(2,3)15(27)29-11-7-5-6-8(12(25)28-10(6)11)9(7)13(26)30-14(17(19,20)21)18(22,23)24;1-7-12(4,5)11(23)26-13(6)8-24-15(14(13,17)18,16(19,20)21)25-10(22)9(2)3;1-6-8(2,3)7(19)21-9(4,5)10(20,11(13,14)15)12(16,17)18;;;/h6-11,14H,4-5H2,1-3H3;9H,7-8H2,1-6H3;20H,6H2,1-5H3;3*1H4.

What are the key properties of [4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate?

[4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 1209.07 g/mol, XLogP of 12.53, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4,4-difluoro-3-methyl-5-(2-methylpropanoyloxy)-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 158620336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).