[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate

C43H63F11O15 — CID 159686746

About [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate

[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate (PubChem CID 159686746) has the molecular formula C43H63F11O15 and a molecular weight of 1028.94 g/mol. Its IUPAC name is [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate
• PubChem CID: 159686746
• Molecular Formula: C43H63F11O15
• Molecular Weight: 1028.94 g/mol
• Exact Mass: 1028.40
• IUPAC Name: [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1(C)COC(O)(C(F)(F)F)C1(F)F.CCC(C)(C)C(=O)OC1CCC(C(C)(C)OC(=O)COC(=O)C(O)(C(F)(F)F)C(F)(F)F)CC1.CCC(C)(C)C(=O)OC1COC(=O)C1
• InChI: InChI=1S/C21H30F6O7.C12H17F5O4.C10H16O4/c1-6-17(2,3)15(29)33-13-9-7-12(8-10-13)18(4,5)34-14(28)11-32-16(30)19(31,20(22,23)24)21(25,26)27;1-5-8(2,3)7(18)21-9(4)6-20-11(19,10(9,13)14)12(15,16)17;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7/h12-13,31H,6-11H2,1-5H3;19H,5-6H2,1-4H3;7H,4-6H2,1-3H3
• InChIKey: MVWWXDGBSXLUJG-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 207.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.94
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate?

The IUPAC name of [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate (CID 159686746) is [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate.

What is the SMILES notation for [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate?

The canonical SMILES for [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)COC(O)(C(F)(F)F)C1(F)F.CCC(C)(C)C(=O)OC1CCC(C(C)(C)OC(=O)COC(=O)C(O)(C(F)(F)F)C(F)(F)F)CC1.CCC(C)(C)C(=O)OC1COC(=O)C1.

What is the InChIKey of [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate?

The InChIKey is MVWWXDGBSXLUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F6O7.C12H17F5O4.C10H16O4/c1-6-17(2,3)15(29)33-13-9-7-12(8-10-13)18(4,5)34-14(28)11-32-16(30)19(31,20(22,23)24)21(25,26)27;1-5-8(2,3)7(18)21-9(4)6-20-11(19,10(9,13)14)12(15,16)17;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7/h12-13,31H,6-11H2,1-5H3;19H,5-6H2,1-4H3;7H,4-6H2,1-3H3.

What are the key properties of [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate?

[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate has a molecular weight of 1028.94 g/mol, XLogP of 8.17, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 159686746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).