2,2,2-trifluoroethyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

C15H16F3IO6 — CID 155096205

IUPAC2,2,2-trifluoroethyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
SMILESCCC(I)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OCC(F)(F)F)C2
InChIInChI=1S/C15H16F3IO6/c1-2-8(19)11(20)24-9-6-3-7-10(9)25-13(22)14(7,4-6)12(21)23-5-15(16,17)18/h6-10H,2-5H2,1H3
InChIKeyOCXDUEXZIBXYER-UHFFFAOYSA-N
MW476.19 g/mol
LogP2.17
Rot. Bonds5

About 2,2,2-trifluoroethyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

2,2,2-trifluoroethyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate (PubChem CID 155096205) has the molecular formula C15H16F3IO6 and a molecular weight of 476.19 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
PubChem CID155096205
Molecular FormulaC15H16F3IO6
Molecular Weight476.19 g/mol
Exact Mass475.99
IUPAC Name2,2,2-trifluoroethyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
SMILESCCC(I)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OCC(F)(F)F)C2
InChIInChI=1S/C15H16F3IO6/c1-2-8(19)11(20)24-9-6-3-7-10(9)25-13(22)14(7,4-6)12(21)23-5-15(16,17)18/h6-10H,2-5H2,1H3
InChIKeyOCXDUEXZIBXYER-UHFFFAOYSA-N
XLogP2.17
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.19
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate (CID 155096205) is 2,2,2-trifluoroethyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate is CCC(I)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)OCC(F)(F)F)C2.
What is the InChIKey of 2,2,2-trifluoroethyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The InChIKey is OCXDUEXZIBXYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3IO6/c1-2-8(19)11(20)24-9-6-3-7-10(9)25-13(22)14(7,4-6)12(21)23-5-15(16,17)18/h6-10H,2-5H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
2,2,2-trifluoroethyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate has a molecular weight of 476.19 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-(2-iodobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate is sourced from PubChem (CID 155096205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).