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

C12H15F3O4 — CID 59602469

IUPAC(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2,2-dimethylpropanoate
SMILESCC(C)(C(=O)OC1CCC2CC1OC2=O)C(F)(F)F
InChIInChI=1S/C12H15F3O4/c1-11(2,12(13,14)15)10(17)19-7-4-3-6-5-8(7)18-9(6)16/h6-8H,3-5H2,1-2H3
InChIKeyMBHLTGMNERSYAI-UHFFFAOYSA-N
MW280.24 g/mol
LogP2.21
Rot. Bonds2

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

(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2,2-dimethylpropanoate (PubChem CID 59602469) has the molecular formula C12H15F3O4 and a molecular weight of 280.24 g/mol. Its IUPAC name is (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2,2-dimethylpropanoate.

Molecular Properties

Compound Name(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2,2-dimethylpropanoate
PubChem CID59602469
Molecular FormulaC12H15F3O4
Molecular Weight280.24 g/mol
Exact Mass280.09
IUPAC Name(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2,2-dimethylpropanoate
SMILESCC(C)(C(=O)OC1CCC2CC1OC2=O)C(F)(F)F
InChIInChI=1S/C12H15F3O4/c1-11(2,12(13,14)15)10(17)19-7-4-3-6-5-8(7)18-9(6)16/h6-8H,3-5H2,1-2H3
InChIKeyMBHLTGMNERSYAI-UHFFFAOYSA-N
XLogP2.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2,2-dimethylpropanoate?
The IUPAC name of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2,2-dimethylpropanoate (CID 59602469) is (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2,2-dimethylpropanoate.
What is the SMILES notation for (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2,2-dimethylpropanoate?
The canonical SMILES for (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2,2-dimethylpropanoate is CC(C)(C(=O)OC1CCC2CC1OC2=O)C(F)(F)F.
What is the InChIKey of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2,2-dimethylpropanoate?
The InChIKey is MBHLTGMNERSYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O4/c1-11(2,12(13,14)15)10(17)19-7-4-3-6-5-8(7)18-9(6)16/h6-8H,3-5H2,1-2H3.
What are the key properties of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2,2-dimethylpropanoate?
(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2,2-dimethylpropanoate has a molecular weight of 280.24 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2,2-dimethylpropanoate is sourced from PubChem (CID 59602469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).