[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate

C14H17F3O6 — CID 58108059

IUPAC[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate
SMILESCC(C)(C(=O)OCC(=O)OC1CCC2CC1OC2=O)C(F)(F)F
InChIInChI=1S/C14H17F3O6/c1-13(2,14(15,16)17)12(20)21-6-10(18)22-8-4-3-7-5-9(8)23-11(7)19/h7-9H,3-6H2,1-2H3
InChIKeyAVXLQGSLXLEWAY-UHFFFAOYSA-N
MW338.28 g/mol
LogP1.76
Rot. Bonds4

About [2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate

[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate (PubChem CID 58108059) has the molecular formula C14H17F3O6 and a molecular weight of 338.28 g/mol. Its IUPAC name is [2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate
PubChem CID58108059
Molecular FormulaC14H17F3O6
Molecular Weight338.28 g/mol
Exact Mass338.10
IUPAC Name[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate
SMILESCC(C)(C(=O)OCC(=O)OC1CCC2CC1OC2=O)C(F)(F)F
InChIInChI=1S/C14H17F3O6/c1-13(2,14(15,16)17)12(20)21-6-10(18)22-8-4-3-7-5-9(8)23-11(7)19/h7-9H,3-6H2,1-2H3
InChIKeyAVXLQGSLXLEWAY-UHFFFAOYSA-N
XLogP1.76
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate?
The IUPAC name of [2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate (CID 58108059) is [2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate.
What is the SMILES notation for [2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate?
The canonical SMILES for [2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate is CC(C)(C(=O)OCC(=O)OC1CCC2CC1OC2=O)C(F)(F)F.
What is the InChIKey of [2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate?
The InChIKey is AVXLQGSLXLEWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O6/c1-13(2,14(15,16)17)12(20)21-6-10(18)22-8-4-3-7-5-9(8)23-11(7)19/h7-9H,3-6H2,1-2H3.
What are the key properties of [2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate?
[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate has a molecular weight of 338.28 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate is sourced from PubChem (CID 58108059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).