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

C25H26F6O9 — CID 163763520

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-methyl-10-oxo-9-(2,2,3-trimethylbutanoyloxy)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate
SMILESCC(C)C(C)(C)C(=O)OC1C(=O)OC2C3OC(C)(c4ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cc4)OC3OC12
InChIInChI=1S/C25H26F6O9/c1-10(2)22(3,4)21(34)37-15-13-14(35-18(15)33)16-19(36-13)40-23(5,39-16)12-8-6-11(7-9-12)17(32)38-20(24(26,27)28)25(29,30)31/h6-10,13-16,19-20H,1-5H3
InChIKeyMAGMKRLAMXOEIJ-UHFFFAOYSA-N
MW584.46 g/mol
LogP4.17
Rot. Bonds6

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

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-methyl-10-oxo-9-(2,2,3-trimethylbutanoyloxy)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate (PubChem CID 163763520) has the molecular formula C25H26F6O9 and a molecular weight of 584.46 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-methyl-10-oxo-9-(2,2,3-trimethylbutanoyloxy)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-methyl-10-oxo-9-(2,2,3-trimethylbutanoyloxy)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate
PubChem CID163763520
Molecular FormulaC25H26F6O9
Molecular Weight584.46 g/mol
Exact Mass584.15
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-methyl-10-oxo-9-(2,2,3-trimethylbutanoyloxy)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate
SMILESCC(C)C(C)(C)C(=O)OC1C(=O)OC2C3OC(C)(c4ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cc4)OC3OC12
InChIInChI=1S/C25H26F6O9/c1-10(2)22(3,4)21(34)37-15-13-14(35-18(15)33)16-19(36-13)40-23(5,39-16)12-8-6-11(7-9-12)17(32)38-20(24(26,27)28)25(29,30)31/h6-10,13-16,19-20H,1-5H3
InChIKeyMAGMKRLAMXOEIJ-UHFFFAOYSA-N
XLogP4.17
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.46
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-methyl-10-oxo-9-(2,2,3-trimethylbutanoyloxy)-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-[4-methyl-10-oxo-9-(2,2,3-trimethylbutanoyloxy)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate (CID 163763520) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-methyl-10-oxo-9-(2,2,3-trimethylbutanoyloxy)-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-[4-methyl-10-oxo-9-(2,2,3-trimethylbutanoyloxy)-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-[4-methyl-10-oxo-9-(2,2,3-trimethylbutanoyloxy)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate is CC(C)C(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-[4-methyl-10-oxo-9-(2,2,3-trimethylbutanoyloxy)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate?
The InChIKey is MAGMKRLAMXOEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F6O9/c1-10(2)22(3,4)21(34)37-15-13-14(35-18(15)33)16-19(36-13)40-23(5,39-16)12-8-6-11(7-9-12)17(32)38-20(24(26,27)28)25(29,30)31/h6-10,13-16,19-20H,1-5H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-methyl-10-oxo-9-(2,2,3-trimethylbutanoyloxy)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[4-methyl-10-oxo-9-(2,2,3-trimethylbutanoyloxy)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate has a molecular weight of 584.46 g/mol, XLogP of 4.17, 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-[4-methyl-10-oxo-9-(2,2,3-trimethylbutanoyloxy)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate is sourced from PubChem (CID 163763520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).