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

C20H23F3O4 — CID 59562788

IUPAC4-hydroxy-8-(2,2,2-trifluoroethoxy)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(C)c(C2=C(O)C3(CCC(OCC(F)(F)F)CC3)OC2=O)c(C)c1
InChIInChI=1S/C20H23F3O4/c1-11-8-12(2)15(13(3)9-11)16-17(24)19(27-18(16)25)6-4-14(5-7-19)26-10-20(21,22)23/h8-9,14,24H,4-7,10H2,1-3H3
InChIKeyVHZVNKXYFIOJLM-UHFFFAOYSA-N
MW384.39 g/mol
LogP4.70
Rot. Bonds3

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

4-hydroxy-8-(2,2,2-trifluoroethoxy)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 59562788) has the molecular formula C20H23F3O4 and a molecular weight of 384.39 g/mol. Its IUPAC name is 4-hydroxy-8-(2,2,2-trifluoroethoxy)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name4-hydroxy-8-(2,2,2-trifluoroethoxy)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID59562788
Molecular FormulaC20H23F3O4
Molecular Weight384.39 g/mol
Exact Mass384.15
IUPAC Name4-hydroxy-8-(2,2,2-trifluoroethoxy)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(C)c(C2=C(O)C3(CCC(OCC(F)(F)F)CC3)OC2=O)c(C)c1
InChIInChI=1S/C20H23F3O4/c1-11-8-12(2)15(13(3)9-11)16-17(24)19(27-18(16)25)6-4-14(5-7-19)26-10-20(21,22)23/h8-9,14,24H,4-7,10H2,1-3H3
InChIKeyVHZVNKXYFIOJLM-UHFFFAOYSA-N
XLogP4.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-8-(2,2,2-trifluoroethoxy)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 4-hydroxy-8-(2,2,2-trifluoroethoxy)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one (CID 59562788) is 4-hydroxy-8-(2,2,2-trifluoroethoxy)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 4-hydroxy-8-(2,2,2-trifluoroethoxy)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 4-hydroxy-8-(2,2,2-trifluoroethoxy)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one is Cc1cc(C)c(C2=C(O)C3(CCC(OCC(F)(F)F)CC3)OC2=O)c(C)c1.
What is the InChIKey of 4-hydroxy-8-(2,2,2-trifluoroethoxy)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is VHZVNKXYFIOJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3O4/c1-11-8-12(2)15(13(3)9-11)16-17(24)19(27-18(16)25)6-4-14(5-7-19)26-10-20(21,22)23/h8-9,14,24H,4-7,10H2,1-3H3.
What are the key properties of 4-hydroxy-8-(2,2,2-trifluoroethoxy)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one?
4-hydroxy-8-(2,2,2-trifluoroethoxy)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 384.39 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-8-(2,2,2-trifluoroethoxy)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 59562788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).