1,1,1-trifluoropropan-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

C24H27F3O9 — CID 58427679

About 1,1,1-trifluoropropan-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-trifluoropropan-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 58427679) has the molecular formula C24H27F3O9 and a molecular weight of 516.47 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-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-trifluoropropan-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: 58427679
• Molecular Formula: C24H27F3O9
• Molecular Weight: 516.47 g/mol
• Exact Mass: 516.16
• IUPAC Name: 1,1,1-trifluoropropan-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)C(F)(F)F)cc4)OC3OC12
• InChI: InChI=1S/C24H27F3O9/c1-6-22(3,4)21(30)34-16-14-15(32-19(16)29)17-20(33-14)36-23(5,35-17)13-9-7-12(8-10-13)18(28)31-11(2)24(25,26)27/h7-11,14-17,20H,6H2,1-5H3
• InChIKey: ASJDOUDGYNBABR-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.47
LogP ≤ 5	3.38
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-trifluoropropan-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-trifluoropropan-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 58427679) is 1,1,1-trifluoropropan-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-trifluoropropan-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-trifluoropropan-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)C(F)(F)F)cc4)OC3OC12.

What is the InChIKey of 1,1,1-trifluoropropan-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 ASJDOUDGYNBABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3O9/c1-6-22(3,4)21(30)34-16-14-15(32-19(16)29)17-20(33-14)36-23(5,35-17)13-9-7-12(8-10-13)18(28)31-11(2)24(25,26)27/h7-11,14-17,20H,6H2,1-5H3.

What are the key properties of 1,1,1-trifluoropropan-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-trifluoropropan-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 516.47 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoropropan-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 58427679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).