3-(2,5-dimethylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one

C18H19F3O3 — CID 54704191

IUPAC3-(2,5-dimethylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(C)c(C2=C(O)C3(CCC(C(F)(F)F)CC3)OC2=O)c1
InChIInChI=1S/C18H19F3O3/c1-10-3-4-11(2)13(9-10)14-15(22)17(24-16(14)23)7-5-12(6-8-17)18(19,20)21/h3-4,9,12,22H,5-8H2,1-2H3
InChIKeyRJGJOSSWQGAHRA-UHFFFAOYSA-N
MW340.34 g/mol
LogP4.62
Rot. Bonds1

About 3-(2,5-dimethylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one

3-(2,5-dimethylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 54704191) has the molecular formula C18H19F3O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID54704191
Molecular FormulaC18H19F3O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC Name3-(2,5-dimethylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(C)c(C2=C(O)C3(CCC(C(F)(F)F)CC3)OC2=O)c1
InChIInChI=1S/C18H19F3O3/c1-10-3-4-11(2)13(9-10)14-15(22)17(24-16(14)23)7-5-12(6-8-17)18(19,20)21/h3-4,9,12,22H,5-8H2,1-2H3
InChIKeyRJGJOSSWQGAHRA-UHFFFAOYSA-N
XLogP4.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(2,5-dimethylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one (CID 54704191) is 3-(2,5-dimethylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(2,5-dimethylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one is Cc1ccc(C)c(C2=C(O)C3(CCC(C(F)(F)F)CC3)OC2=O)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is RJGJOSSWQGAHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O3/c1-10-3-4-11(2)13(9-10)14-15(22)17(24-16(14)23)7-5-12(6-8-17)18(19,20)21/h3-4,9,12,22H,5-8H2,1-2H3.
What are the key properties of 3-(2,5-dimethylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one?
3-(2,5-dimethylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 340.34 g/mol, XLogP of 4.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 54704191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).