[5-oxo-9-(2,2,2-trifluoroethoxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate

C17H23F3O5 — CID 58040818

IUPAC[5-oxo-9-(2,2,2-trifluoroethoxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2COCC(F)(F)F
InChIInChI=1S/C17H23F3O5/c1-4-16(2,3)15(22)25-12-8-5-9-11(14(21)24-13(9)12)10(8)6-23-7-17(18,19)20/h8-13H,4-7H2,1-3H3
InChIKeyQJZOGDWKKWRTHC-UHFFFAOYSA-N
MW364.36 g/mol
LogP2.72
Rot. Bonds6

About [5-oxo-9-(2,2,2-trifluoroethoxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate

[5-oxo-9-(2,2,2-trifluoroethoxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate (PubChem CID 58040818) has the molecular formula C17H23F3O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is [5-oxo-9-(2,2,2-trifluoroethoxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[5-oxo-9-(2,2,2-trifluoroethoxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
PubChem CID58040818
Molecular FormulaC17H23F3O5
Molecular Weight364.36 g/mol
Exact Mass364.15
IUPAC Name[5-oxo-9-(2,2,2-trifluoroethoxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2COCC(F)(F)F
InChIInChI=1S/C17H23F3O5/c1-4-16(2,3)15(22)25-12-8-5-9-11(14(21)24-13(9)12)10(8)6-23-7-17(18,19)20/h8-13H,4-7H2,1-3H3
InChIKeyQJZOGDWKKWRTHC-UHFFFAOYSA-N
XLogP2.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-oxo-9-(2,2,2-trifluoroethoxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [5-oxo-9-(2,2,2-trifluoroethoxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate (CID 58040818) is [5-oxo-9-(2,2,2-trifluoroethoxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [5-oxo-9-(2,2,2-trifluoroethoxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [5-oxo-9-(2,2,2-trifluoroethoxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2COCC(F)(F)F.
What is the InChIKey of [5-oxo-9-(2,2,2-trifluoroethoxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is QJZOGDWKKWRTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O5/c1-4-16(2,3)15(22)25-12-8-5-9-11(14(21)24-13(9)12)10(8)6-23-7-17(18,19)20/h8-13H,4-7H2,1-3H3.
What are the key properties of [5-oxo-9-(2,2,2-trifluoroethoxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate?
[5-oxo-9-(2,2,2-trifluoroethoxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 364.36 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-9-(2,2,2-trifluoroethoxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58040818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).