[3-oxo-2-(trifluoromethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate

C14H17F3O5 — CID 58676277

IUPAC[3-oxo-2-(trifluoromethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC2OC1C1COC(=O)C21C(F)(F)F
InChIInChI=1S/C14H17F3O5/c1-3-6(2)11(18)21-8-4-9-13(14(15,16)17)7(10(8)22-9)5-20-12(13)19/h6-10H,3-5H2,1-2H3
InChIKeyOFCUUHZOFVBHMY-UHFFFAOYSA-N
MW322.28 g/mol
LogP1.84
Rot. Bonds3

About [3-oxo-2-(trifluoromethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate

[3-oxo-2-(trifluoromethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate (PubChem CID 58676277) has the molecular formula C14H17F3O5 and a molecular weight of 322.28 g/mol. Its IUPAC name is [3-oxo-2-(trifluoromethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[3-oxo-2-(trifluoromethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate
PubChem CID58676277
Molecular FormulaC14H17F3O5
Molecular Weight322.28 g/mol
Exact Mass322.10
IUPAC Name[3-oxo-2-(trifluoromethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC2OC1C1COC(=O)C21C(F)(F)F
InChIInChI=1S/C14H17F3O5/c1-3-6(2)11(18)21-8-4-9-13(14(15,16)17)7(10(8)22-9)5-20-12(13)19/h6-10H,3-5H2,1-2H3
InChIKeyOFCUUHZOFVBHMY-UHFFFAOYSA-N
XLogP1.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-oxo-2-(trifluoromethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate?
The IUPAC name of [3-oxo-2-(trifluoromethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate (CID 58676277) is [3-oxo-2-(trifluoromethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate.
What is the SMILES notation for [3-oxo-2-(trifluoromethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate?
The canonical SMILES for [3-oxo-2-(trifluoromethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate is CCC(C)C(=O)OC1CC2OC1C1COC(=O)C21C(F)(F)F.
What is the InChIKey of [3-oxo-2-(trifluoromethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate?
The InChIKey is OFCUUHZOFVBHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O5/c1-3-6(2)11(18)21-8-4-9-13(14(15,16)17)7(10(8)22-9)5-20-12(13)19/h6-10H,3-5H2,1-2H3.
What are the key properties of [3-oxo-2-(trifluoromethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate?
[3-oxo-2-(trifluoromethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate has a molecular weight of 322.28 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-2-(trifluoromethyl)-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylbutanoate is sourced from PubChem (CID 58676277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).