[9-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate

C18H22F6O5 — CID 58040835

IUPAC[9-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2COC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H22F6O5/c1-4-16(2,3)15(26)29-11-7-5-8-10(13(25)28-12(8)11)9(7)6-27-14(17(19,20)21)18(22,23)24/h7-12,14H,4-6H2,1-3H3
InChIKeyUANNTLRPIZYREV-UHFFFAOYSA-N
MW432.36 g/mol
LogP3.65
Rot. Bonds6

About [9-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate

[9-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate (PubChem CID 58040835) has the molecular formula C18H22F6O5 and a molecular weight of 432.36 g/mol. Its IUPAC name is [9-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[9-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
PubChem CID58040835
Molecular FormulaC18H22F6O5
Molecular Weight432.36 g/mol
Exact Mass432.14
IUPAC Name[9-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2COC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H22F6O5/c1-4-16(2,3)15(26)29-11-7-5-8-10(13(25)28-12(8)11)9(7)6-27-14(17(19,20)21)18(22,23)24/h7-12,14H,4-6H2,1-3H3
InChIKeyUANNTLRPIZYREV-UHFFFAOYSA-N
XLogP3.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [9-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [9-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [9-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate (CID 58040835) is [9-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [9-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [9-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2COC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [9-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is UANNTLRPIZYREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F6O5/c1-4-16(2,3)15(26)29-11-7-5-8-10(13(25)28-12(8)11)9(7)6-27-14(17(19,20)21)18(22,23)24/h7-12,14H,4-6H2,1-3H3.
What are the key properties of [9-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate?
[9-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 432.36 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58040835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).