(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate

C17H20F6O5 — CID 58040838

IUPAC(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate
SMILESCCC(C)(COC(C(F)(F)F)C(F)(F)F)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C17H20F6O5/c1-3-15(2,6-26-13(16(18,19)20)17(21,22)23)14(25)28-10-7-4-8-9(5-7)12(24)27-11(8)10/h7-11,13H,3-6H2,1-2H3
InChIKeyLLMLSWMJRWWSPX-UHFFFAOYSA-N
MW418.33 g/mol
LogP3.41
Rot. Bonds6

About (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate (PubChem CID 58040838) has the molecular formula C17H20F6O5 and a molecular weight of 418.33 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate
PubChem CID58040838
Molecular FormulaC17H20F6O5
Molecular Weight418.33 g/mol
Exact Mass418.12
IUPAC Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate
SMILESCCC(C)(COC(C(F)(F)F)C(F)(F)F)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C17H20F6O5/c1-3-15(2,6-26-13(16(18,19)20)17(21,22)23)14(25)28-10-7-4-8-9(5-7)12(24)27-11(8)10/h7-11,13H,3-6H2,1-2H3
InChIKeyLLMLSWMJRWWSPX-UHFFFAOYSA-N
XLogP3.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate (CID 58040838) is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate is CCC(C)(COC(C(F)(F)F)C(F)(F)F)C(=O)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate?
The InChIKey is LLMLSWMJRWWSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F6O5/c1-3-15(2,6-26-13(16(18,19)20)17(21,22)23)14(25)28-10-7-4-8-9(5-7)12(24)27-11(8)10/h7-11,13H,3-6H2,1-2H3.
What are the key properties of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate?
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate has a molecular weight of 418.33 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate is sourced from PubChem (CID 58040838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).