(1R,5S)-2,2,4,4-tetrachloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C9H8Cl4O2 — CID 7057470

IUPAC(1R,5S)-2,2,4,4-tetrachloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@]12C=C[C@](C)(O1)C(Cl)(Cl)C(=O)C2(Cl)Cl
InChIInChI=1S/C9H8Cl4O2/c1-6-3-4-7(2,15-6)9(12,13)5(14)8(6,10)11/h3-4H,1-2H3/t6-,7+
InChIKeyGQRXCDWGIODASE-KNVOCYPGSA-N
MW289.97 g/mol
LogP3.02
Rot. Bonds

About (1R,5S)-2,2,4,4-tetrachloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1R,5S)-2,2,4,4-tetrachloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 7057470) has the molecular formula C9H8Cl4O2 and a molecular weight of 289.97 g/mol. Its IUPAC name is (1R,5S)-2,2,4,4-tetrachloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,5S)-2,2,4,4-tetrachloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID7057470
Molecular FormulaC9H8Cl4O2
Molecular Weight289.97 g/mol
Exact Mass287.93
IUPAC Name(1R,5S)-2,2,4,4-tetrachloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@]12C=C[C@](C)(O1)C(Cl)(Cl)C(=O)C2(Cl)Cl
InChIInChI=1S/C9H8Cl4O2/c1-6-3-4-7(2,15-6)9(12,13)5(14)8(6,10)11/h3-4H,1-2H3/t6-,7+
InChIKeyGQRXCDWGIODASE-KNVOCYPGSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.97
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,5S)-2,2,4,4-tetrachloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

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Related Compounds

(1R,5S)-2,2,4,4-tetrachloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 7057469
(1R,5S)-1-but-3-enyl-2,2,4,4-tetrachloro-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 7057471
(1R,2S,5S)-2,4,4-trichloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 21579881
2,4-Dichloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 2755358
2,2,4,4-Tetrachloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 118963173
(1R,5S)-2,4-dichloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 172628458
2,4-Dichloro-1,5-di(propan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 172628573
2,4-Dichloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 172628668
2,2,4,4-Tetrachloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 2755351
2,2,4,4-Tetrachloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 2755352
1-But-3-enyl-2,2,4,4-tetrachloro-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 2755353
2,4,4-Trichloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 5248147

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-2,2,4,4-tetrachloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,5S)-2,2,4,4-tetrachloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 7057470) is (1R,5S)-2,2,4,4-tetrachloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,5S)-2,2,4,4-tetrachloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,5S)-2,2,4,4-tetrachloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is C[C@]12C=C[C@](C)(O1)C(Cl)(Cl)C(=O)C2(Cl)Cl.
What is the InChIKey of (1R,5S)-2,2,4,4-tetrachloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is GQRXCDWGIODASE-KNVOCYPGSA-N. The full InChI is InChI=1S/C9H8Cl4O2/c1-6-3-4-7(2,15-6)9(12,13)5(14)8(6,10)11/h3-4H,1-2H3/t6-,7+.
What are the key properties of (1R,5S)-2,2,4,4-tetrachloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,5S)-2,2,4,4-tetrachloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 289.97 g/mol, XLogP of 3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-2,2,4,4-tetrachloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 7057470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).