1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate

C24H24F6O9 — CID 59491996

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate (PubChem CID 59491996) has the molecular formula C24H24F6O9 and a molecular weight of 570.44 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate.

Molecular Properties

• Compound Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate
• PubChem CID: 59491996
• Molecular Formula: C24H24F6O9
• Molecular Weight: 570.44 g/mol
• Exact Mass: 570.13
• IUPAC Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate
• SMILES: CCC(C)(C)C(=O)OC1C(=O)OC2C3OC(C)(c4ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cc4)OC3OC12
• InChI: InChI=1S/C24H24F6O9/c1-5-21(2,3)20(33)36-14-12-13(34-17(14)32)15-18(35-12)39-22(4,38-15)11-8-6-10(7-9-11)16(31)37-19(23(25,26)27)24(28,29)30/h6-9,12-15,18-19H,5H2,1-4H3
• InChIKey: MNUUKBFYWYDJAQ-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.44
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate?

The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate (CID 59491996) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate.

What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate?

The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate is CCC(C)(C)C(=O)OC1C(=O)OC2C3OC(C)(c4ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cc4)OC3OC12.

What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate?

The InChIKey is MNUUKBFYWYDJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6O9/c1-5-21(2,3)20(33)36-14-12-13(34-17(14)32)15-18(35-12)39-22(4,38-15)11-8-6-10(7-9-11)16(31)37-19(23(25,26)27)24(28,29)30/h6-9,12-15,18-19H,5H2,1-4H3.

What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate?

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate has a molecular weight of 570.44 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate is sourced from PubChem (CID 59491996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).