(1S,4S,8S)-8-acetyl-4,6-dibromo-2-oxabicyclo[2.2.2]oct-5-en-3-one

C9H8Br2O3 — CID 15530413

IUPAC(1S,4S,8S)-8-acetyl-4,6-dibromo-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCC(=O)[C@@H]1C[C@@H]2OC(=O)[C@@]1(Br)C=C2Br
InChIInChI=1S/C9H8Br2O3/c1-4(12)5-2-7-6(10)3-9(5,11)8(13)14-7/h3,5,7H,2H2,1H3/t5-,7-,9+/m0/s1
InChIKeyNFZBJDRZSCRTEF-XWDQLLGVSA-N
MW323.97 g/mol
LogP1.93
Rot. Bonds1

About (1S,4S,8S)-8-acetyl-4,6-dibromo-2-oxabicyclo[2.2.2]oct-5-en-3-one

(1S,4S,8S)-8-acetyl-4,6-dibromo-2-oxabicyclo[2.2.2]oct-5-en-3-one (PubChem CID 15530413) has the molecular formula C9H8Br2O3 and a molecular weight of 323.97 g/mol. Its IUPAC name is (1S,4S,8S)-8-acetyl-4,6-dibromo-2-oxabicyclo[2.2.2]oct-5-en-3-one.

Molecular Properties

Compound Name(1S,4S,8S)-8-acetyl-4,6-dibromo-2-oxabicyclo[2.2.2]oct-5-en-3-one
PubChem CID15530413
Molecular FormulaC9H8Br2O3
Molecular Weight323.97 g/mol
Exact Mass321.88
IUPAC Name(1S,4S,8S)-8-acetyl-4,6-dibromo-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCC(=O)[C@@H]1C[C@@H]2OC(=O)[C@@]1(Br)C=C2Br
InChIInChI=1S/C9H8Br2O3/c1-4(12)5-2-7-6(10)3-9(5,11)8(13)14-7/h3,5,7H,2H2,1H3/t5-,7-,9+/m0/s1
InChIKeyNFZBJDRZSCRTEF-XWDQLLGVSA-N
XLogP1.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.97
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4S,8S)-8-acetyl-4,6-dibromo-2-oxabicyclo[2.2.2]oct-5-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,4R,8R)-4,6-dibromo-8-(2-iodophenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 101273738
(1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
CID 11023073
methyl (1R,4S,5S)-7-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate
CID 51012995
1-(2-methyl-2-phenylselanylcyclobutyl)ethanone
CID 85093402
1-(2,2-dimethyl-3,4-dihydrochromen-3-yl)ethanone
CID 172679993
(3R)-1,5-dibromo-7-(4-hydroxybutoxy)spiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
CID 25060006
(5S)-5-(4-bromophenyl)-3,3-dimethyloxolan-2-one
CID 155935062
(1R,4S,7S)-7-acetyl-1,3,3-trimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
CID 10849484
(1R,4S,5S)-4-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde
CID 134891923
methyl 3-oxo-5-phenyl-2-oxabicyclo[2.2.2]octane-4-carboxylate
CID 4919198
[(1S,3R,5S,9R,10S)-9-bromo-13,13-dimethyl-6,8-dioxo-2,7-dioxatetracyclo[8.4.0.01,3.05,9]tetradec-11-en-11-yl] acetate
CID 101192122
1-(2,2-difluorocyclohexyl)ethanone
CID 131187691

Frequently Asked Questions

What is the IUPAC name of (1S,4S,8S)-8-acetyl-4,6-dibromo-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The IUPAC name of (1S,4S,8S)-8-acetyl-4,6-dibromo-2-oxabicyclo[2.2.2]oct-5-en-3-one (CID 15530413) is (1S,4S,8S)-8-acetyl-4,6-dibromo-2-oxabicyclo[2.2.2]oct-5-en-3-one.
What is the SMILES notation for (1S,4S,8S)-8-acetyl-4,6-dibromo-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The canonical SMILES for (1S,4S,8S)-8-acetyl-4,6-dibromo-2-oxabicyclo[2.2.2]oct-5-en-3-one is CC(=O)[C@@H]1C[C@@H]2OC(=O)[C@@]1(Br)C=C2Br.
What is the InChIKey of (1S,4S,8S)-8-acetyl-4,6-dibromo-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The InChIKey is NFZBJDRZSCRTEF-XWDQLLGVSA-N. The full InChI is InChI=1S/C9H8Br2O3/c1-4(12)5-2-7-6(10)3-9(5,11)8(13)14-7/h3,5,7H,2H2,1H3/t5-,7-,9+/m0/s1.
What are the key properties of (1S,4S,8S)-8-acetyl-4,6-dibromo-2-oxabicyclo[2.2.2]oct-5-en-3-one?
(1S,4S,8S)-8-acetyl-4,6-dibromo-2-oxabicyclo[2.2.2]oct-5-en-3-one has a molecular weight of 323.97 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,8S)-8-acetyl-4,6-dibromo-2-oxabicyclo[2.2.2]oct-5-en-3-one is sourced from PubChem (CID 15530413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).