4-bromo-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one

C8H9BrO4 — CID 10857843

IUPAC4-bromo-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCOC1(OC)C(Br)=CC(=O)C2OC21
InChIInChI=1S/C8H9BrO4/c1-11-8(12-2)5(9)3-4(10)6-7(8)13-6/h3,6-7H,1-2H3
InChIKeyFNHRWWAHLLFZTB-UHFFFAOYSA-N
MW249.06 g/mol
LogP0.60
Rot. Bonds2

About 4-bromo-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one

4-bromo-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 10857843) has the molecular formula C8H9BrO4 and a molecular weight of 249.06 g/mol. Its IUPAC name is 4-bromo-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name4-bromo-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID10857843
Molecular FormulaC8H9BrO4
Molecular Weight249.06 g/mol
Exact Mass247.97
IUPAC Name4-bromo-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCOC1(OC)C(Br)=CC(=O)C2OC21
InChIInChI=1S/C8H9BrO4/c1-11-8(12-2)5(9)3-4(10)6-7(8)13-6/h3,6-7H,1-2H3
InChIKeyFNHRWWAHLLFZTB-UHFFFAOYSA-N
XLogP0.60
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.06
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of 4-bromo-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 10857843) is 4-bromo-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for 4-bromo-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for 4-bromo-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one is COC1(OC)C(Br)=CC(=O)C2OC21.
What is the InChIKey of 4-bromo-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is FNHRWWAHLLFZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO4/c1-11-8(12-2)5(9)3-4(10)6-7(8)13-6/h3,6-7H,1-2H3.
What are the key properties of 4-bromo-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
4-bromo-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 249.06 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 10857843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).