8-acetyl-4-hydroxy-7-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[2.2.2]oct-5-en-3-one

C16H13F3O4 — CID 74323184

IUPAC8-acetyl-4-hydroxy-7-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCC(=O)C1C(c2ccc(C(F)(F)F)cc2)C2C=CC1(O)C(=O)O2
InChIInChI=1S/C16H13F3O4/c1-8(20)13-12(11-6-7-15(13,22)14(21)23-11)9-2-4-10(5-3-9)16(17,18)19/h2-7,11-13,22H,1H3
InChIKeyIYYMHEZWLATRRY-UHFFFAOYSA-N
MW326.27 g/mol
LogP2.22
Rot. Bonds2

About 8-acetyl-4-hydroxy-7-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[2.2.2]oct-5-en-3-one

8-acetyl-4-hydroxy-7-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[2.2.2]oct-5-en-3-one (PubChem CID 74323184) has the molecular formula C16H13F3O4 and a molecular weight of 326.27 g/mol. Its IUPAC name is 8-acetyl-4-hydroxy-7-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[2.2.2]oct-5-en-3-one.

Molecular Properties

Compound Name8-acetyl-4-hydroxy-7-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[2.2.2]oct-5-en-3-one
PubChem CID74323184
Molecular FormulaC16H13F3O4
Molecular Weight326.27 g/mol
Exact Mass326.08
IUPAC Name8-acetyl-4-hydroxy-7-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCC(=O)C1C(c2ccc(C(F)(F)F)cc2)C2C=CC1(O)C(=O)O2
InChIInChI=1S/C16H13F3O4/c1-8(20)13-12(11-6-7-15(13,22)14(21)23-11)9-2-4-10(5-3-9)16(17,18)19/h2-7,11-13,22H,1H3
InChIKeyIYYMHEZWLATRRY-UHFFFAOYSA-N
XLogP2.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8-Acetyl-7-(4-fluorophenyl)-4-hydroxy-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 135005818
(3R)-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-3-phenyl-1,4-dioxan-2-one
CID 139262654
(3R)-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-3-phenyl-1,4-dioxan-2-one
CID 139262658
Ethyl 5-benzoyl-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate
CID 118030989
(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 53738783
(4R,6R)-6-([1S,2S,6S,8S,8aR]-2-{1,2,6,7,8,8a-Hexahydro-6-hydroxy-8-[2-(4-fluorobenzyloxy)-2-methylpropionyloxy]-2-methyl-1-naphthyl]ethyl)tetrahydro-4-hydroxy-2H-pyran-2-one
CID 54529933
(4R,6R)-6-([1S,2S,6S,8S,8aR]-2-{1,2,6,7,8,8a-Hexahydro-6-hydroxy-8-[2-(4-trifluoromethylbenzyloxy)-2-methylpropionyloxy]-2-methyl-1-naphthyl}ethyl)tetrahydro-4-hydroxy-2H-pyran-2-one
CID 67730910
[3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoate
CID 67730911
(3R,5R)-7-[(1S,2R,6S,8S,8aR)-6-hydroxy-2-methyl-8-[2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 67730945
[3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-[(4-fluorophenyl)methoxy]-2-methylpropanoate
CID 67731019
(1R,4R,7S,8R)-8-acetyl-7-(4-bromophenyl)-4-hydroxy-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 101846442
8-Acetyl-4-hydroxy-7-phenyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 134887338

Frequently Asked Questions

What is the IUPAC name of 8-acetyl-4-hydroxy-7-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The IUPAC name of 8-acetyl-4-hydroxy-7-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[2.2.2]oct-5-en-3-one (CID 74323184) is 8-acetyl-4-hydroxy-7-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[2.2.2]oct-5-en-3-one.
What is the SMILES notation for 8-acetyl-4-hydroxy-7-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The canonical SMILES for 8-acetyl-4-hydroxy-7-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[2.2.2]oct-5-en-3-one is CC(=O)C1C(c2ccc(C(F)(F)F)cc2)C2C=CC1(O)C(=O)O2.
What is the InChIKey of 8-acetyl-4-hydroxy-7-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The InChIKey is IYYMHEZWLATRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O4/c1-8(20)13-12(11-6-7-15(13,22)14(21)23-11)9-2-4-10(5-3-9)16(17,18)19/h2-7,11-13,22H,1H3.
What are the key properties of 8-acetyl-4-hydroxy-7-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[2.2.2]oct-5-en-3-one?
8-acetyl-4-hydroxy-7-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[2.2.2]oct-5-en-3-one has a molecular weight of 326.27 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-4-hydroxy-7-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[2.2.2]oct-5-en-3-one is sourced from PubChem (CID 74323184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).