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

C7H6Br2O2 — CID 11335029

IUPAC(1S,5R)-2,4-dibromo-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESO=C1C(Br)[C@@H]2C=C[C@@H](O2)C1Br
InChIInChI=1S/C7H6Br2O2/c8-5-3-1-2-4(11-3)6(9)7(5)10/h1-6H/t3-,4+,5?,6?
InChIKeyIMTJPLVCOUSVFX-LAXKNYFCSA-N
MW281.93 g/mol
LogP1.42
Rot. Bonds

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

(1S,5R)-2,4-dibromo-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 11335029) has the molecular formula C7H6Br2O2 and a molecular weight of 281.93 g/mol. Its IUPAC name is (1S,5R)-2,4-dibromo-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,5R)-2,4-dibromo-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID11335029
Molecular FormulaC7H6Br2O2
Molecular Weight281.93 g/mol
Exact Mass279.87
IUPAC Name(1S,5R)-2,4-dibromo-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESO=C1C(Br)[C@@H]2C=C[C@@H](O2)C1Br
InChIInChI=1S/C7H6Br2O2/c8-5-3-1-2-4(11-3)6(9)7(5)10/h1-6H/t3-,4+,5?,6?
InChIKeyIMTJPLVCOUSVFX-LAXKNYFCSA-N
XLogP1.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.93
LogP ≤ 51.42
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)-2,4-dibromo-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,5R)-2,4-dibromo-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 11335029) is (1S,5R)-2,4-dibromo-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,5R)-2,4-dibromo-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,5R)-2,4-dibromo-8-oxabicyclo[3.2.1]oct-6-en-3-one is O=C1C(Br)[C@@H]2C=C[C@@H](O2)C1Br.
What is the InChIKey of (1S,5R)-2,4-dibromo-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is IMTJPLVCOUSVFX-LAXKNYFCSA-N. The full InChI is InChI=1S/C7H6Br2O2/c8-5-3-1-2-4(11-3)6(9)7(5)10/h1-6H/t3-,4+,5?,6?.
What are the key properties of (1S,5R)-2,4-dibromo-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,5R)-2,4-dibromo-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 281.93 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2,4-dibromo-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 11335029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).