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

C8H6Cl4O2 — CID 2755357

IUPAC(1S,5R)-2,2,4,4-tetrachloro-6-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC1=C[C@@H]2O[C@H]1C(Cl)(Cl)C(=O)C2(Cl)Cl
InChIInChI=1S/C8H6Cl4O2/c1-3-2-4-7(9,10)6(13)8(11,12)5(3)14-4/h2,4-5H,1H3/t4-,5+/m0/s1
InChIKeyTWHIKVHTHJLABW-CRCLSJGQSA-N
MW275.95 g/mol
LogP2.63
Rot. Bonds

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

(1S,5R)-2,2,4,4-tetrachloro-6-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 2755357) has the molecular formula C8H6Cl4O2 and a molecular weight of 275.95 g/mol. Its IUPAC name is (1S,5R)-2,2,4,4-tetrachloro-6-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,5R)-2,2,4,4-tetrachloro-6-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID2755357
Molecular FormulaC8H6Cl4O2
Molecular Weight275.95 g/mol
Exact Mass273.91
IUPAC Name(1S,5R)-2,2,4,4-tetrachloro-6-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC1=C[C@@H]2O[C@H]1C(Cl)(Cl)C(=O)C2(Cl)Cl
InChIInChI=1S/C8H6Cl4O2/c1-3-2-4-7(9,10)6(13)8(11,12)5(3)14-4/h2,4-5H,1H3/t4-,5+/m0/s1
InChIKeyTWHIKVHTHJLABW-CRCLSJGQSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.95
LogP ≤ 52.63
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2,2,4,4-tetrachloro-6-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,5R)-2,2,4,4-tetrachloro-6-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 2755357) is (1S,5R)-2,2,4,4-tetrachloro-6-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,5R)-2,2,4,4-tetrachloro-6-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,5R)-2,2,4,4-tetrachloro-6-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC1=C[C@@H]2O[C@H]1C(Cl)(Cl)C(=O)C2(Cl)Cl.
What is the InChIKey of (1S,5R)-2,2,4,4-tetrachloro-6-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is TWHIKVHTHJLABW-CRCLSJGQSA-N. The full InChI is InChI=1S/C8H6Cl4O2/c1-3-2-4-7(9,10)6(13)8(11,12)5(3)14-4/h2,4-5H,1H3/t4-,5+/m0/s1.
What are the key properties of (1S,5R)-2,2,4,4-tetrachloro-6-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,5R)-2,2,4,4-tetrachloro-6-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 275.95 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2,2,4,4-tetrachloro-6-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 2755357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).