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

C7H4Cl4O2 — CID 7057464

IUPAC(1S,5S)-2,2,4,4-tetrachloro-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESO=C1C(Cl)(Cl)[C@@H]2C=C[C@H](O2)C1(Cl)Cl
InChIInChI=1S/C7H4Cl4O2/c8-6(9)3-1-2-4(13-3)7(10,11)5(6)12/h1-4H/t3-,4-/m0/s1
InChIKeyIULGTBBRTYBGNC-IMJSIDKUSA-N
MW261.92 g/mol
LogP2.24
Rot. Bonds

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

(1S,5S)-2,2,4,4-tetrachloro-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 7057464) has the molecular formula C7H4Cl4O2 and a molecular weight of 261.92 g/mol. Its IUPAC name is (1S,5S)-2,2,4,4-tetrachloro-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,5S)-2,2,4,4-tetrachloro-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID7057464
Molecular FormulaC7H4Cl4O2
Molecular Weight261.92 g/mol
Exact Mass259.90
IUPAC Name(1S,5S)-2,2,4,4-tetrachloro-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESO=C1C(Cl)(Cl)[C@@H]2C=C[C@H](O2)C1(Cl)Cl
InChIInChI=1S/C7H4Cl4O2/c8-6(9)3-1-2-4(13-3)7(10,11)5(6)12/h1-4H/t3-,4-/m0/s1
InChIKeyIULGTBBRTYBGNC-IMJSIDKUSA-N
XLogP2.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.92
LogP ≤ 52.24
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,5S)-2,2,4,4-tetrachloro-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,5S)-2,2,4,4-tetrachloro-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 7057464) is (1S,5S)-2,2,4,4-tetrachloro-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,5S)-2,2,4,4-tetrachloro-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,5S)-2,2,4,4-tetrachloro-8-oxabicyclo[3.2.1]oct-6-en-3-one is O=C1C(Cl)(Cl)[C@@H]2C=C[C@H](O2)C1(Cl)Cl.
What is the InChIKey of (1S,5S)-2,2,4,4-tetrachloro-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is IULGTBBRTYBGNC-IMJSIDKUSA-N. The full InChI is InChI=1S/C7H4Cl4O2/c8-6(9)3-1-2-4(13-3)7(10,11)5(6)12/h1-4H/t3-,4-/m0/s1.
What are the key properties of (1S,5S)-2,2,4,4-tetrachloro-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,5S)-2,2,4,4-tetrachloro-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 261.92 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-2,2,4,4-tetrachloro-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 7057464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).