4-hydroxy-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one

C19H21F3O3 — CID 54704187

IUPAC4-hydroxy-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(C)c(C2=C(O)C3(CCC(C(F)(F)F)CC3)OC2=O)c(C)c1
InChIInChI=1S/C19H21F3O3/c1-10-8-11(2)14(12(3)9-10)15-16(23)18(25-17(15)24)6-4-13(5-7-18)19(20,21)22/h8-9,13,23H,4-7H2,1-3H3
InChIKeyMYIUJOZMWUCMPS-UHFFFAOYSA-N
MW354.37 g/mol
LogP4.93
Rot. Bonds1

About 4-hydroxy-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one

4-hydroxy-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 54704187) has the molecular formula C19H21F3O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 4-hydroxy-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name4-hydroxy-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID54704187
Molecular FormulaC19H21F3O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Name4-hydroxy-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(C)c(C2=C(O)C3(CCC(C(F)(F)F)CC3)OC2=O)c(C)c1
InChIInChI=1S/C19H21F3O3/c1-10-8-11(2)14(12(3)9-10)15-16(23)18(25-17(15)24)6-4-13(5-7-18)19(20,21)22/h8-9,13,23H,4-7H2,1-3H3
InChIKeyMYIUJOZMWUCMPS-UHFFFAOYSA-N
XLogP4.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 4-hydroxy-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one (CID 54704187) is 4-hydroxy-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 4-hydroxy-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 4-hydroxy-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one is Cc1cc(C)c(C2=C(O)C3(CCC(C(F)(F)F)CC3)OC2=O)c(C)c1.
What is the InChIKey of 4-hydroxy-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is MYIUJOZMWUCMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3O3/c1-10-8-11(2)14(12(3)9-10)15-16(23)18(25-17(15)24)6-4-13(5-7-18)19(20,21)22/h8-9,13,23H,4-7H2,1-3H3.
What are the key properties of 4-hydroxy-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one?
4-hydroxy-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 354.37 g/mol, XLogP of 4.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 54704187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).