[2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C62H82F18O20 — CID 157230135

About [2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

[2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 157230135) has the molecular formula C62H82F18O20 and a molecular weight of 1489.28 g/mol. Its IUPAC name is [2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: [2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 157230135
• Molecular Formula: C62H82F18O20
• Molecular Weight: 1489.28 g/mol
• Exact Mass: 1488.51
• IUPAC Name: [2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: C=C(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(CC(C)(C)OC(C)C(C)(O)C(F)(F)F)C(C)(C)OC(C)C(O)(C(F)(F)F)C(F)(F)F)C2.C=C(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(CC(C)(C)OC(C)C(C)(O)C(F)(F)F)C(C)(C)OC(C)C(O)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/2C31H41F9O10/c1-13(2)21(41)47-19-16-10-17-20(19)48-23(43)27(17,11-16)22(42)46-18(12-24(5,6)49-14(3)26(9,44)29(32,33)34)25(7,8)50-15(4)28(45,30(35,36)37)31(38,39)40;1-12(2)22(41)47-20-15-10-16-19(24(43)48-21(16)20)18(15)23(42)46-17(11-25(5,6)49-13(3)27(9,44)29(32,33)34)26(7,8)50-14(4)28(45,30(35,36)37)31(38,39)40/h14-20,44-45H,1,10-12H2,2-9H3;13-21,44-45H,1,10-11H2,2-9H3
• InChIKey: ATZUMBVEKAAUCX-UHFFFAOYSA-N
• XLogP: 10.38
• TPSA: 275.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1489.28
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-3-methylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The IUPAC name of [2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 157230135) is [2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

What is the SMILES notation for [2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The canonical SMILES for [2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is C=C(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(CC(C)(C)OC(C)C(C)(O)C(F)(F)F)C(C)(C)OC(C)C(O)(C(F)(F)F)C(F)(F)F)C2.C=C(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(CC(C)(C)OC(C)C(C)(O)C(F)(F)F)C(C)(C)OC(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-3-methylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The InChIKey is ATZUMBVEKAAUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H41F9O10/c1-13(2)21(41)47-19-16-10-17-20(19)48-23(43)27(17,11-16)22(42)46-18(12-24(5,6)49-14(3)26(9,44)29(32,33)34)25(7,8)50-15(4)28(45,30(35,36)37)31(38,39)40;1-12(2)22(41)47-20-15-10-16-19(24(43)48-21(16)20)18(15)23(42)46-17(11-25(5,6)49-13(3)27(9,44)29(32,33)34)26(7,8)50-14(4)28(45,30(35,36)37)31(38,39)40/h14-20,44-45H,1,10-12H2,2-9H3;13-21,44-45H,1,10-11H2,2-9H3.

What are the key properties of [2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

[2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 1489.28 g/mol, XLogP of 10.38, 26 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;[2,5-dimethyl-5-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 157230135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).