[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate

C13H15F3O5 — CID 58205702

IUPAC[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C2CC3(C(F)(F)F)C(=O)OC1C3O2
InChIInChI=1S/C13H15F3O5/c1-3-5(2)10(17)20-7-6-4-12(13(14,15)16)9(19-6)8(7)21-11(12)18/h5-9H,3-4H2,1-2H3
InChIKeyNAYKAZUNBNEHIR-UHFFFAOYSA-N
MW308.25 g/mol
LogP1.59
Rot. Bonds3

About [5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate

[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate (PubChem CID 58205702) has the molecular formula C13H15F3O5 and a molecular weight of 308.25 g/mol. Its IUPAC name is [5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate
PubChem CID58205702
Molecular FormulaC13H15F3O5
Molecular Weight308.25 g/mol
Exact Mass308.09
IUPAC Name[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C2CC3(C(F)(F)F)C(=O)OC1C3O2
InChIInChI=1S/C13H15F3O5/c1-3-5(2)10(17)20-7-6-4-12(13(14,15)16)9(19-6)8(7)21-11(12)18/h5-9H,3-4H2,1-2H3
InChIKeyNAYKAZUNBNEHIR-UHFFFAOYSA-N
XLogP1.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate?
The IUPAC name of [5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate (CID 58205702) is [5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate.
What is the SMILES notation for [5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate?
The canonical SMILES for [5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate is CCC(C)C(=O)OC1C2CC3(C(F)(F)F)C(=O)OC1C3O2.
What is the InChIKey of [5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate?
The InChIKey is NAYKAZUNBNEHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O5/c1-3-5(2)10(17)20-7-6-4-12(13(14,15)16)9(19-6)8(7)21-11(12)18/h5-9H,3-4H2,1-2H3.
What are the key properties of [5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate?
[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate has a molecular weight of 308.25 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate is sourced from PubChem (CID 58205702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).