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

C23H22F6O9 — CID 58571456

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2C3OC(c4ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cc4)OC3OC12
InChIInChI=1S/C23H22F6O9/c1-4-21(2,3)20(32)36-13-11-12(33-16(13)31)14-18(34-11)38-17(35-14)10-7-5-9(6-8-10)15(30)37-19(22(24,25)26)23(27,28)29/h5-8,11-14,17-19H,4H2,1-3H3
InChIKeyOQTYTFWESYPCCT-UHFFFAOYSA-N
MW556.41 g/mol
LogP3.75
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-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)-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate (PubChem CID 58571456) has the molecular formula C23H22F6O9 and a molecular weight of 556.41 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-10-oxo-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-[9-(2,2-dimethylbutanoyloxy)-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate
PubChem CID58571456
Molecular FormulaC23H22F6O9
Molecular Weight556.41 g/mol
Exact Mass556.12
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2C3OC(c4ccc(C(=O)OC(C(F)(F)F)C(F)(F)F)cc4)OC3OC12
InChIInChI=1S/C23H22F6O9/c1-4-21(2,3)20(32)36-13-11-12(33-16(13)31)14-18(34-11)38-17(35-14)10-7-5-9(6-8-10)15(30)37-19(22(24,25)26)23(27,28)29/h5-8,11-14,17-19H,4H2,1-3H3
InChIKeyOQTYTFWESYPCCT-UHFFFAOYSA-N
XLogP3.75
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.41
LogP ≤ 53.75
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-[9-(2,2-dimethylbutanoyloxy)-10-oxo-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-[9-(2,2-dimethylbutanoyloxy)-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)-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate (CID 58571456) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-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)-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)-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(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)-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate?
The InChIKey is OQTYTFWESYPCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6O9/c1-4-21(2,3)20(32)36-13-11-12(33-16(13)31)14-18(34-11)38-17(35-14)10-7-5-9(6-8-10)15(30)37-19(22(24,25)26)23(27,28)29/h5-8,11-14,17-19H,4H2,1-3H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-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)-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate has a molecular weight of 556.41 g/mol, XLogP of 3.75, 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)-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate is sourced from PubChem (CID 58571456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).