[2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C32H43F9O11 — CID 129119037

About [2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate

[2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 129119037) has the molecular formula C32H43F9O11 and a molecular weight of 774.67 g/mol. Its IUPAC name is [2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: [2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 129119037
• Molecular Formula: C32H43F9O11
• Molecular Weight: 774.67 g/mol
• Exact Mass: 774.27
• IUPAC Name: [2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: C=C(C)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC(CC(C)(C)OC(C)(C)C(C)(O)C(F)(F)F)C(C)(C)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C32H43F9O11/c1-13(2)21(42)49-19-17-15(16-18(48-17)20(19)50-23(16)44)22(43)47-14(12-24(3,4)51-26(7,8)28(11,45)30(33,34)35)25(5,6)52-27(9,10)29(46,31(36,37)38)32(39,40)41/h14-20,45-46H,1,12H2,2-11H3
• InChIKey: BOOMHNVDQNMYBX-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 147.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.67
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The IUPAC name of [2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 129119037) is [2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

What is the SMILES notation for [2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The canonical SMILES for [2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is C=C(C)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC(CC(C)(C)OC(C)(C)C(C)(O)C(F)(F)F)C(C)(C)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of [2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The InChIKey is BOOMHNVDQNMYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F9O11/c1-13(2)21(42)49-19-17-15(16-18(48-17)20(19)50-23(16)44)22(43)47-14(12-24(3,4)51-26(7,8)28(11,45)30(33,34)35)25(5,6)52-27(9,10)29(46,31(36,37)38)32(39,40)41/h14-20,45-46H,1,12H2,2-11H3.

What are the key properties of [2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

[2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 774.67 g/mol, XLogP of 5.03, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 129119037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).