[(5S,6S)-4-oxo-2-(trifluoromethyl)-1-oxaspiro[4.5]dec-2-en-6-yl] benzoate

C17H15F3O4 — CID 15882846

IUPAC[(5S,6S)-4-oxo-2-(trifluoromethyl)-1-oxaspiro[4.5]dec-2-en-6-yl] benzoate
SMILESO=C(O[C@H]1CCCC[C@]12OC(C(F)(F)F)=CC2=O)c1ccccc1
InChIInChI=1S/C17H15F3O4/c18-17(19,20)14-10-12(21)16(24-14)9-5-4-8-13(16)23-15(22)11-6-2-1-3-7-11/h1-3,6-7,10,13H,4-5,8-9H2/t13-,16+/m0/s1
InChIKeyKWDMENQFTWTXQO-XJKSGUPXSA-N
MW340.30 g/mol
LogP3.57
Rot. Bonds2

About [(5S,6S)-4-oxo-2-(trifluoromethyl)-1-oxaspiro[4.5]dec-2-en-6-yl] benzoate

[(5S,6S)-4-oxo-2-(trifluoromethyl)-1-oxaspiro[4.5]dec-2-en-6-yl] benzoate (PubChem CID 15882846) has the molecular formula C17H15F3O4 and a molecular weight of 340.30 g/mol. Its IUPAC name is [(5S,6S)-4-oxo-2-(trifluoromethyl)-1-oxaspiro[4.5]dec-2-en-6-yl] benzoate.

Molecular Properties

Compound Name[(5S,6S)-4-oxo-2-(trifluoromethyl)-1-oxaspiro[4.5]dec-2-en-6-yl] benzoate
PubChem CID15882846
Molecular FormulaC17H15F3O4
Molecular Weight340.30 g/mol
Exact Mass340.09
IUPAC Name[(5S,6S)-4-oxo-2-(trifluoromethyl)-1-oxaspiro[4.5]dec-2-en-6-yl] benzoate
SMILESO=C(O[C@H]1CCCC[C@]12OC(C(F)(F)F)=CC2=O)c1ccccc1
InChIInChI=1S/C17H15F3O4/c18-17(19,20)14-10-12(21)16(24-14)9-5-4-8-13(16)23-15(22)11-6-2-1-3-7-11/h1-3,6-7,10,13H,4-5,8-9H2/t13-,16+/m0/s1
InChIKeyKWDMENQFTWTXQO-XJKSGUPXSA-N
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(5S,6S)-4-oxo-2-(trifluoromethyl)-1-oxaspiro[4.5]dec-2-en-6-yl] benzoate?
The IUPAC name of [(5S,6S)-4-oxo-2-(trifluoromethyl)-1-oxaspiro[4.5]dec-2-en-6-yl] benzoate (CID 15882846) is [(5S,6S)-4-oxo-2-(trifluoromethyl)-1-oxaspiro[4.5]dec-2-en-6-yl] benzoate.
What is the SMILES notation for [(5S,6S)-4-oxo-2-(trifluoromethyl)-1-oxaspiro[4.5]dec-2-en-6-yl] benzoate?
The canonical SMILES for [(5S,6S)-4-oxo-2-(trifluoromethyl)-1-oxaspiro[4.5]dec-2-en-6-yl] benzoate is O=C(O[C@H]1CCCC[C@]12OC(C(F)(F)F)=CC2=O)c1ccccc1.
What is the InChIKey of [(5S,6S)-4-oxo-2-(trifluoromethyl)-1-oxaspiro[4.5]dec-2-en-6-yl] benzoate?
The InChIKey is KWDMENQFTWTXQO-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H15F3O4/c18-17(19,20)14-10-12(21)16(24-14)9-5-4-8-13(16)23-15(22)11-6-2-1-3-7-11/h1-3,6-7,10,13H,4-5,8-9H2/t13-,16+/m0/s1.
What are the key properties of [(5S,6S)-4-oxo-2-(trifluoromethyl)-1-oxaspiro[4.5]dec-2-en-6-yl] benzoate?
[(5S,6S)-4-oxo-2-(trifluoromethyl)-1-oxaspiro[4.5]dec-2-en-6-yl] benzoate has a molecular weight of 340.30 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S)-4-oxo-2-(trifluoromethyl)-1-oxaspiro[4.5]dec-2-en-6-yl] benzoate is sourced from PubChem (CID 15882846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).