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

C15H13FO4 — CID 135005818

IUPAC8-acetyl-7-(4-fluorophenyl)-4-hydroxy-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCC(=O)C1C(c2ccc(F)cc2)C2C=CC1(O)C(=O)O2
InChIInChI=1S/C15H13FO4/c1-8(17)13-12(9-2-4-10(16)5-3-9)11-6-7-15(13,19)14(18)20-11/h2-7,11-13,19H,1H3
InChIKeyFMCICUNICOUGHX-UHFFFAOYSA-N
MW276.26 g/mol
LogP1.34
Rot. Bonds2

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

8-acetyl-7-(4-fluorophenyl)-4-hydroxy-2-oxabicyclo[2.2.2]oct-5-en-3-one (PubChem CID 135005818) has the molecular formula C15H13FO4 and a molecular weight of 276.26 g/mol. Its IUPAC name is 8-acetyl-7-(4-fluorophenyl)-4-hydroxy-2-oxabicyclo[2.2.2]oct-5-en-3-one.

Molecular Properties

Compound Name8-acetyl-7-(4-fluorophenyl)-4-hydroxy-2-oxabicyclo[2.2.2]oct-5-en-3-one
PubChem CID135005818
Molecular FormulaC15H13FO4
Molecular Weight276.26 g/mol
Exact Mass276.08
IUPAC Name8-acetyl-7-(4-fluorophenyl)-4-hydroxy-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCC(=O)C1C(c2ccc(F)cc2)C2C=CC1(O)C(=O)O2
InChIInChI=1S/C15H13FO4/c1-8(17)13-12(9-2-4-10(16)5-3-9)11-6-7-15(13,19)14(18)20-11/h2-7,11-13,19H,1H3
InChIKeyFMCICUNICOUGHX-UHFFFAOYSA-N
XLogP1.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.34
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-4-hydroxy-7-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 74323184
Methyl 2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate
CID 121003439
ethyl (2S,4S,6R)-6-(4-fluorophenyl)-4-hydroxy-4-phenyloxane-2-carboxylate
CID 134947407
diethyl (2R,3R)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate
CID 166438890
diethyl (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate
CID 166438897
cis-ethyl (1S,2S)-2-[(E,2R)-4-(4-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate
CID 166444245
cis-ethyl (1S,2S)-2-[(E,2R)-4-(2-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate
CID 166444249
cis-ethyl (1S,2S)-2-[(E,2R)-4-(3-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate
CID 166444250
Ethyl 5-benzoyl-4-hydroxy-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate
CID 118030989
(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
[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
Methyl 1,5-diacetyloxy-3-(4-fluorophenyl)-4-hydroxycyclohex-2-ene-1-carboxylate
CID 91308389

Frequently Asked Questions

What is the IUPAC name of 8-acetyl-7-(4-fluorophenyl)-4-hydroxy-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The IUPAC name of 8-acetyl-7-(4-fluorophenyl)-4-hydroxy-2-oxabicyclo[2.2.2]oct-5-en-3-one (CID 135005818) is 8-acetyl-7-(4-fluorophenyl)-4-hydroxy-2-oxabicyclo[2.2.2]oct-5-en-3-one.
What is the SMILES notation for 8-acetyl-7-(4-fluorophenyl)-4-hydroxy-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The canonical SMILES for 8-acetyl-7-(4-fluorophenyl)-4-hydroxy-2-oxabicyclo[2.2.2]oct-5-en-3-one is CC(=O)C1C(c2ccc(F)cc2)C2C=CC1(O)C(=O)O2.
What is the InChIKey of 8-acetyl-7-(4-fluorophenyl)-4-hydroxy-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The InChIKey is FMCICUNICOUGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO4/c1-8(17)13-12(9-2-4-10(16)5-3-9)11-6-7-15(13,19)14(18)20-11/h2-7,11-13,19H,1H3.
What are the key properties of 8-acetyl-7-(4-fluorophenyl)-4-hydroxy-2-oxabicyclo[2.2.2]oct-5-en-3-one?
8-acetyl-7-(4-fluorophenyl)-4-hydroxy-2-oxabicyclo[2.2.2]oct-5-en-3-one has a molecular weight of 276.26 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-7-(4-fluorophenyl)-4-hydroxy-2-oxabicyclo[2.2.2]oct-5-en-3-one is sourced from PubChem (CID 135005818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).