[7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-(hydroxymethyl)-2-methylbutanoate

C14H19F3O5 — CID 58205763

IUPAC[7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-(hydroxymethyl)-2-methylbutanoate
SMILESCCC(C)(CO)C(=O)OC1CC(C(F)(F)F)C2CC1OC2=O
InChIInChI=1S/C14H19F3O5/c1-3-13(2,6-18)12(20)22-10-5-8(14(15,16)17)7-4-9(10)21-11(7)19/h7-10,18H,3-6H2,1-2H3
InChIKeyBNKWKRGXDINDHC-UHFFFAOYSA-N
MW324.30 g/mol
LogP1.82
Rot. Bonds4

About [7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-(hydroxymethyl)-2-methylbutanoate

[7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-(hydroxymethyl)-2-methylbutanoate (PubChem CID 58205763) has the molecular formula C14H19F3O5 and a molecular weight of 324.30 g/mol. Its IUPAC name is [7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-(hydroxymethyl)-2-methylbutanoate.

Molecular Properties

Compound Name[7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-(hydroxymethyl)-2-methylbutanoate
PubChem CID58205763
Molecular FormulaC14H19F3O5
Molecular Weight324.30 g/mol
Exact Mass324.12
IUPAC Name[7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-(hydroxymethyl)-2-methylbutanoate
SMILESCCC(C)(CO)C(=O)OC1CC(C(F)(F)F)C2CC1OC2=O
InChIInChI=1S/C14H19F3O5/c1-3-13(2,6-18)12(20)22-10-5-8(14(15,16)17)7-4-9(10)21-11(7)19/h7-10,18H,3-6H2,1-2H3
InChIKeyBNKWKRGXDINDHC-UHFFFAOYSA-N
XLogP1.82
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-(hydroxymethyl)-2-methylbutanoate?
The IUPAC name of [7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-(hydroxymethyl)-2-methylbutanoate (CID 58205763) is [7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-(hydroxymethyl)-2-methylbutanoate.
What is the SMILES notation for [7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-(hydroxymethyl)-2-methylbutanoate?
The canonical SMILES for [7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-(hydroxymethyl)-2-methylbutanoate is CCC(C)(CO)C(=O)OC1CC(C(F)(F)F)C2CC1OC2=O.
What is the InChIKey of [7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-(hydroxymethyl)-2-methylbutanoate?
The InChIKey is BNKWKRGXDINDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O5/c1-3-13(2,6-18)12(20)22-10-5-8(14(15,16)17)7-4-9(10)21-11(7)19/h7-10,18H,3-6H2,1-2H3.
What are the key properties of [7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-(hydroxymethyl)-2-methylbutanoate?
[7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-(hydroxymethyl)-2-methylbutanoate has a molecular weight of 324.30 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-oxo-2-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-4-yl] 2-(hydroxymethyl)-2-methylbutanoate is sourced from PubChem (CID 58205763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).