[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-methylbutanoate;2,3-dihydro-1-benzofuran-3-yl 2,2-dimethylbutanoate;(2-hydroxy-2-methyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylbutanoate;2-methylbutanoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate;(2-oxochromen-4-yl) 2,2-dimethylbutanoate;(2-oxo-3,4-dihydrochromen-4-yl) 2,2-dimethylbutanoate;(3-oxo-1,2-dihydroinden-1-yl) 2,2-dimethylbutanoate;(1,1,1,5,5-pentafluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate

C125H171F13O34 — CID 161139829

About [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-methylbutanoate;2,3-dihydro-1-benzofuran-3-yl 2,2-dimethylbutanoate;(2-hydroxy-2-methyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylbutanoate;2-methylbutanoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate;(2-oxochromen-4-yl) 2,2-dimethylbutanoate;(2-oxo-3,4-dihydrochromen-4-yl) 2,2-dimethylbutanoate;(3-oxo-1,2-dihydroinden-1-yl) 2,2-dimethylbutanoate;(1,1,1,5,5-pentafluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate

[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-methylbutanoate;2,3-dihydro-1-benzofuran-3-yl 2,2-dimethylbutanoate;(2-hydroxy-2-methyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylbutanoate;2-methylbutanoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate;(2-oxochromen-4-yl) 2,2-dimethylbutanoate;(2-oxo-3,4-dihydrochromen-4-yl) 2,2-dimethylbutanoate;(3-oxo-1,2-dihydroinden-1-yl) 2,2-dimethylbutanoate;(1,1,1,5,5-pentafluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate (PubChem CID 161139829) has the molecular formula C125H171F13O34 and a molecular weight of 2464.68 g/mol. Its IUPAC name is [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-methylbutanoate;2,3-dihydro-1-benzofuran-3-yl 2,2-dimethylbutanoate;(2-hydroxy-2-methyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylbutanoate;2-methylbutanoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate;(2-oxochromen-4-yl) 2,2-dimethylbutanoate;(2-oxo-3,4-dihydrochromen-4-yl) 2,2-dimethylbutanoate;(3-oxo-1,2-dihydroinden-1-yl) 2,2-dimethylbutanoate;(1,1,1,5,5-pentafluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate.

Molecular Properties

• Compound Name: [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-methylbutanoate;2,3-dihydro-1-benzofuran-3-yl 2,2-dimethylbutanoate;(2-hydroxy-2-methyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylbutanoate;2-methylbutanoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate;(2-oxochromen-4-yl) 2,2-dimethylbutanoate;(2-oxo-3,4-dihydrochromen-4-yl) 2,2-dimethylbutanoate;(3-oxo-1,2-dihydroinden-1-yl) 2,2-dimethylbutanoate;(1,1,1,5,5-pentafluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate
• PubChem CID: 161139829
• Molecular Formula: C125H171F13O34
• Molecular Weight: 2464.68 g/mol
• Exact Mass: 2463.14
• IUPAC Name: [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-methylbutanoate;2,3-dihydro-1-benzofuran-3-yl 2,2-dimethylbutanoate;(2-hydroxy-2-methyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylbutanoate;2-methylbutanoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate;(2-oxochromen-4-yl) 2,2-dimethylbutanoate;(2-oxo-3,4-dihydrochromen-4-yl) 2,2-dimethylbutanoate;(3-oxo-1,2-dihydroinden-1-yl) 2,2-dimethylbutanoate;(1,1,1,5,5-pentafluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1C(=O)Oc2ccccc21.CCC(C)(C)C(=O)OC1CC(=O)Oc2ccccc21.CCC(C)(C)C(=O)OC1CC(=O)c2ccccc21.CCC(C)(C)C(=O)OC1COc2ccccc21.CCC(C)(C)C(=O)Oc1cc(=O)oc2ccccc12.CCC(C)C(=O)O.CCC(C)C(=O)OC(C)CC(C)(O)C(F)(F)F.CCC(C)C(=O)OC(CC(C)(O)C(F)F)C(F)(F)F.CCC(C)C(=O)OC1(C)COC(O)(C(F)(F)F)C1(F)F.CCC(C)C(=O)OC12CCCCC1OC(C)(O)C2
• InChI: InChI=1S/C15H18O4.C15H16O4.C15H18O3.C14H24O4.C14H16O4.C14H18O3.C11H15F5O4.C11H17F5O3.C11H19F3O3.C5H10O2/c2*1-4-15(2,3)14(17)19-12-9-13(16)18-11-8-6-5-7-10(11)12;1-4-15(2,3)14(17)18-13-9-12(16)10-7-5-6-8-11(10)13;1-4-10(2)12(15)18-14-8-6-5-7-11(14)17-13(3,16)9-14;1-4-14(2,3)13(16)18-11-9-7-5-6-8-10(9)17-12(11)15;1-4-14(2,3)13(15)17-12-9-16-11-8-6-5-7-10(11)12;1-4-6(2)7(17)20-8(3)5-19-10(18,9(8,12)13)11(14,15)16;1-4-6(2)8(17)19-7(11(14,15)16)5-10(3,18)9(12)13;1-5-7(2)9(15)17-8(3)6-10(4,16)11(12,13)14;1-3-4(2)5(6)7/h5-8,12H,4,9H2,1-3H3;5-9H,4H2,1-3H3;5-8,13H,4,9H2,1-3H3;10-11,16H,4-9H2,1-3H3;5-8,11H,4H2,1-3H3;5-8,12H,4,9H2,1-3H3;6,18H,4-5H2,1-3H3;6-7,9,18H,4-5H2,1-3H3;7-8,16H,5-6H2,1-4H3;4H,3H2,1-2H3,(H,6,7)
• InChIKey: UNHBZFKKFUORSG-UHFFFAOYSA-N
• XLogP: 26.50
• TPSA: 482.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 34
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2464.68
LogP ≤ 5	26.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-methylbutanoate;2,3-dihydro-1-benzofuran-3-yl 2,2-dimethylbutanoate;(2-hydroxy-2-methyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylbutanoate;2-methylbutanoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate;(2-oxochromen-4-yl) 2,2-dimethylbutanoate;(2-oxo-3,4-dihydrochromen-4-yl) 2,2-dimethylbutanoate;(3-oxo-1,2-dihydroinden-1-yl) 2,2-dimethylbutanoate;(1,1,1,5,5-pentafluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate?

The IUPAC name of [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-methylbutanoate;2,3-dihydro-1-benzofuran-3-yl 2,2-dimethylbutanoate;(2-hydroxy-2-methyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylbutanoate;2-methylbutanoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate;(2-oxochromen-4-yl) 2,2-dimethylbutanoate;(2-oxo-3,4-dihydrochromen-4-yl) 2,2-dimethylbutanoate;(3-oxo-1,2-dihydroinden-1-yl) 2,2-dimethylbutanoate;(1,1,1,5,5-pentafluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate (CID 161139829) is [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-methylbutanoate;2,3-dihydro-1-benzofuran-3-yl 2,2-dimethylbutanoate;(2-hydroxy-2-methyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylbutanoate;2-methylbutanoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate;(2-oxochromen-4-yl) 2,2-dimethylbutanoate;(2-oxo-3,4-dihydrochromen-4-yl) 2,2-dimethylbutanoate;(3-oxo-1,2-dihydroinden-1-yl) 2,2-dimethylbutanoate;(1,1,1,5,5-pentafluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate.

What is the SMILES notation for [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-methylbutanoate;2,3-dihydro-1-benzofuran-3-yl 2,2-dimethylbutanoate;(2-hydroxy-2-methyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylbutanoate;2-methylbutanoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate;(2-oxochromen-4-yl) 2,2-dimethylbutanoate;(2-oxo-3,4-dihydrochromen-4-yl) 2,2-dimethylbutanoate;(3-oxo-1,2-dihydroinden-1-yl) 2,2-dimethylbutanoate;(1,1,1,5,5-pentafluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate?

The canonical SMILES for [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-methylbutanoate;2,3-dihydro-1-benzofuran-3-yl 2,2-dimethylbutanoate;(2-hydroxy-2-methyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylbutanoate;2-methylbutanoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate;(2-oxochromen-4-yl) 2,2-dimethylbutanoate;(2-oxo-3,4-dihydrochromen-4-yl) 2,2-dimethylbutanoate;(3-oxo-1,2-dihydroinden-1-yl) 2,2-dimethylbutanoate;(1,1,1,5,5-pentafluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate is CCC(C)(C)C(=O)OC1C(=O)Oc2ccccc21.CCC(C)(C)C(=O)OC1CC(=O)Oc2ccccc21.CCC(C)(C)C(=O)OC1CC(=O)c2ccccc21.CCC(C)(C)C(=O)OC1COc2ccccc21.CCC(C)(C)C(=O)Oc1cc(=O)oc2ccccc12.CCC(C)C(=O)O.CCC(C)C(=O)OC(C)CC(C)(O)C(F)(F)F.CCC(C)C(=O)OC(CC(C)(O)C(F)F)C(F)(F)F.CCC(C)C(=O)OC1(C)COC(O)(C(F)(F)F)C1(F)F.CCC(C)C(=O)OC12CCCCC1OC(C)(O)C2.

What is the InChIKey of [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-methylbutanoate;2,3-dihydro-1-benzofuran-3-yl 2,2-dimethylbutanoate;(2-hydroxy-2-methyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylbutanoate;2-methylbutanoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate;(2-oxochromen-4-yl) 2,2-dimethylbutanoate;(2-oxo-3,4-dihydrochromen-4-yl) 2,2-dimethylbutanoate;(3-oxo-1,2-dihydroinden-1-yl) 2,2-dimethylbutanoate;(1,1,1,5,5-pentafluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate?

The InChIKey is UNHBZFKKFUORSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4.C15H16O4.C15H18O3.C14H24O4.C14H16O4.C14H18O3.C11H15F5O4.C11H17F5O3.C11H19F3O3.C5H10O2/c2*1-4-15(2,3)14(17)19-12-9-13(16)18-11-8-6-5-7-10(11)12;1-4-15(2,3)14(17)18-13-9-12(16)10-7-5-6-8-11(10)13;1-4-10(2)12(15)18-14-8-6-5-7-11(14)17-13(3,16)9-14;1-4-14(2,3)13(16)18-11-9-7-5-6-8-10(9)17-12(11)15;1-4-14(2,3)13(15)17-12-9-16-11-8-6-5-7-10(11)12;1-4-6(2)7(17)20-8(3)5-19-10(18,9(8,12)13)11(14,15)16;1-4-6(2)8(17)19-7(11(14,15)16)5-10(3,18)9(12)13;1-5-7(2)9(15)17-8(3)6-10(4,16)11(12,13)14;1-3-4(2)5(6)7/h5-8,12H,4,9H2,1-3H3;5-9H,4H2,1-3H3;5-8,13H,4,9H2,1-3H3;10-11,16H,4-9H2,1-3H3;5-8,11H,4H2,1-3H3;5-8,12H,4,9H2,1-3H3;6,18H,4-5H2,1-3H3;6-7,9,18H,4-5H2,1-3H3;7-8,16H,5-6H2,1-4H3;4H,3H2,1-2H3,(H,6,7).

What are the key properties of [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-methylbutanoate;2,3-dihydro-1-benzofuran-3-yl 2,2-dimethylbutanoate;(2-hydroxy-2-methyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylbutanoate;2-methylbutanoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate;(2-oxochromen-4-yl) 2,2-dimethylbutanoate;(2-oxo-3,4-dihydrochromen-4-yl) 2,2-dimethylbutanoate;(3-oxo-1,2-dihydroinden-1-yl) 2,2-dimethylbutanoate;(1,1,1,5,5-pentafluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate?

[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-methylbutanoate;2,3-dihydro-1-benzofuran-3-yl 2,2-dimethylbutanoate;(2-hydroxy-2-methyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylbutanoate;2-methylbutanoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate;(2-oxochromen-4-yl) 2,2-dimethylbutanoate;(2-oxo-3,4-dihydrochromen-4-yl) 2,2-dimethylbutanoate;(3-oxo-1,2-dihydroinden-1-yl) 2,2-dimethylbutanoate;(1,1,1,5,5-pentafluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate has a molecular weight of 2464.68 g/mol, XLogP of 26.50, 34 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2-methylbutanoate;2,3-dihydro-1-benzofuran-3-yl 2,2-dimethylbutanoate;(2-hydroxy-2-methyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylbutanoate;2-methylbutanoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate;(2-oxochromen-4-yl) 2,2-dimethylbutanoate;(2-oxo-3,4-dihydrochromen-4-yl) 2,2-dimethylbutanoate;(3-oxo-1,2-dihydroinden-1-yl) 2,2-dimethylbutanoate;(1,1,1,5,5-pentafluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate is sourced from PubChem (CID 161139829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).