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

C23H25F3O9 — CID 89458654

IUPAC1,1,1-trifluoropropan-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)C(F)(F)F)cc4)OC3OC12
InChIInChI=1S/C23H25F3O9/c1-5-22(3,4)21(29)34-15-13-14(31-18(15)28)16-20(32-13)35-19(33-16)12-8-6-11(7-9-12)17(27)30-10(2)23(24,25)26/h6-10,13-16,19-20H,5H2,1-4H3
InChIKeyNQIBFGIYRLALIO-UHFFFAOYSA-N
MW502.44 g/mol
LogP3.21
Rot. Bonds6

About 1,1,1-trifluoropropan-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-trifluoropropan-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 89458654) has the molecular formula C23H25F3O9 and a molecular weight of 502.44 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-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-trifluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate
PubChem CID89458654
Molecular FormulaC23H25F3O9
Molecular Weight502.44 g/mol
Exact Mass502.15
IUPAC Name1,1,1-trifluoropropan-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)C(F)(F)F)cc4)OC3OC12
InChIInChI=1S/C23H25F3O9/c1-5-22(3,4)21(29)34-15-13-14(31-18(15)28)16-20(32-13)35-19(33-16)12-8-6-11(7-9-12)17(27)30-10(2)23(24,25)26/h6-10,13-16,19-20H,5H2,1-4H3
InChIKeyNQIBFGIYRLALIO-UHFFFAOYSA-N
XLogP3.21
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-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-trifluoropropan-2-yl 4-[9-(2,2-dimethylbutanoyloxy)-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate (CID 89458654) is 1,1,1-trifluoropropan-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-trifluoropropan-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-trifluoropropan-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)C(F)(F)F)cc4)OC3OC12.
What is the InChIKey of 1,1,1-trifluoropropan-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 NQIBFGIYRLALIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3O9/c1-5-22(3,4)21(29)34-15-13-14(31-18(15)28)16-20(32-13)35-19(33-16)12-8-6-11(7-9-12)17(27)30-10(2)23(24,25)26/h6-10,13-16,19-20H,5H2,1-4H3.
What are the key properties of 1,1,1-trifluoropropan-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-trifluoropropan-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 502.44 g/mol, XLogP of 3.21, 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)-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-4-yl]benzoate is sourced from PubChem (CID 89458654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).