(1R,4S,5S)-4-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde

C8H7BrO3 — CID 134891923

IUPAC(1R,4S,5S)-4-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde
SMILESO=C[C@@H]1C[C@@H]2C=C[C@@]1(Br)C(=O)O2
InChIInChI=1S/C8H7BrO3/c9-8-2-1-6(12-7(8)11)3-5(8)4-10/h1-2,4-6H,3H2/t5-,6-,8-/m0/s1
InChIKeyQHQKXWIPKSCERK-HAFWLYHUSA-N
MW231.04 g/mol
LogP0.82
Rot. Bonds1

About (1R,4S,5S)-4-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde

(1R,4S,5S)-4-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde (PubChem CID 134891923) has the molecular formula C8H7BrO3 and a molecular weight of 231.04 g/mol. Its IUPAC name is (1R,4S,5S)-4-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde.

Molecular Properties

Compound Name(1R,4S,5S)-4-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde
PubChem CID134891923
Molecular FormulaC8H7BrO3
Molecular Weight231.04 g/mol
Exact Mass229.96
IUPAC Name(1R,4S,5S)-4-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde
SMILESO=C[C@@H]1C[C@@H]2C=C[C@@]1(Br)C(=O)O2
InChIInChI=1S/C8H7BrO3/c9-8-2-1-6(12-7(8)11)3-5(8)4-10/h1-2,4-6H,3H2/t5-,6-,8-/m0/s1
InChIKeyQHQKXWIPKSCERK-HAFWLYHUSA-N
XLogP0.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.04
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (1R,4S,5S)-4-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde?
The IUPAC name of (1R,4S,5S)-4-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde (CID 134891923) is (1R,4S,5S)-4-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde.
What is the SMILES notation for (1R,4S,5S)-4-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde?
The canonical SMILES for (1R,4S,5S)-4-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde is O=C[C@@H]1C[C@@H]2C=C[C@@]1(Br)C(=O)O2.
What is the InChIKey of (1R,4S,5S)-4-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde?
The InChIKey is QHQKXWIPKSCERK-HAFWLYHUSA-N. The full InChI is InChI=1S/C8H7BrO3/c9-8-2-1-6(12-7(8)11)3-5(8)4-10/h1-2,4-6H,3H2/t5-,6-,8-/m0/s1.
What are the key properties of (1R,4S,5S)-4-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde?
(1R,4S,5S)-4-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde has a molecular weight of 231.04 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-4-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde is sourced from PubChem (CID 134891923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).