[5-oxo-9-[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypentan-3-yl]-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate

C21H26F6O7 — CID 129118609

About [5-oxo-9-[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypentan-3-yl]-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate

[5-oxo-9-[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypentan-3-yl]-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate (PubChem CID 129118609) has the molecular formula C21H26F6O7 and a molecular weight of 504.42 g/mol. Its IUPAC name is [5-oxo-9-[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypentan-3-yl]-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [5-oxo-9-[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypentan-3-yl]-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
• PubChem CID: 129118609
• Molecular Formula: C21H26F6O7
• Molecular Weight: 504.42 g/mol
• Exact Mass: 504.16
• IUPAC Name: [5-oxo-9-[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypentan-3-yl]-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC1C2OC(=O)C3C2OC1C3C(CC)(CC)OC(C)C(O)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C21H26F6O7/c1-6-18(7-2,34-9(5)19(30,20(22,23)24)21(25,26)27)11-10-12-14(33-17(10)29)15(13(11)31-12)32-16(28)8(3)4/h9-15,30H,3,6-7H2,1-2,4-5H3
• InChIKey: QUTWRDSLRMYBRS-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.42
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-oxo-9-[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypentan-3-yl]-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate?

The IUPAC name of [5-oxo-9-[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypentan-3-yl]-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate (CID 129118609) is [5-oxo-9-[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypentan-3-yl]-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate.

What is the SMILES notation for [5-oxo-9-[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypentan-3-yl]-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate?

The canonical SMILES for [5-oxo-9-[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypentan-3-yl]-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1C2OC(=O)C3C2OC1C3C(CC)(CC)OC(C)C(O)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of [5-oxo-9-[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypentan-3-yl]-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate?

The InChIKey is QUTWRDSLRMYBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F6O7/c1-6-18(7-2,34-9(5)19(30,20(22,23)24)21(25,26)27)11-10-12-14(33-17(10)29)15(13(11)31-12)32-16(28)8(3)4/h9-15,30H,3,6-7H2,1-2,4-5H3.

What are the key properties of [5-oxo-9-[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypentan-3-yl]-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate?

[5-oxo-9-[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypentan-3-yl]-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate has a molecular weight of 504.42 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-oxo-9-[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxypentan-3-yl]-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 129118609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).