methyl (1S,4S,6R)-4,7-dibromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate

C9H8Br2O4 — CID 134893578

IUPACmethyl (1S,4S,6R)-4,7-dibromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(Br)C=C(Br)[C@H]1OC2=O
InChIInChI=1S/C9H8Br2O4/c1-14-7(12)4-2-9(11)3-5(10)6(4)15-8(9)13/h3-4,6H,2H2,1H3/t4-,6+,9+/m1/s1
InChIKeyMOOXAWCWAQUPJT-CJKGYIPXSA-N
MW339.97 g/mol
LogP1.52
Rot. Bonds1

About methyl (1S,4S,6R)-4,7-dibromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate

methyl (1S,4S,6R)-4,7-dibromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate (PubChem CID 134893578) has the molecular formula C9H8Br2O4 and a molecular weight of 339.97 g/mol. Its IUPAC name is methyl (1S,4S,6R)-4,7-dibromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,6R)-4,7-dibromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate
PubChem CID134893578
Molecular FormulaC9H8Br2O4
Molecular Weight339.97 g/mol
Exact Mass337.88
IUPAC Namemethyl (1S,4S,6R)-4,7-dibromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(Br)C=C(Br)[C@H]1OC2=O
InChIInChI=1S/C9H8Br2O4/c1-14-7(12)4-2-9(11)3-5(10)6(4)15-8(9)13/h3-4,6H,2H2,1H3/t4-,6+,9+/m1/s1
InChIKeyMOOXAWCWAQUPJT-CJKGYIPXSA-N
XLogP1.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.97
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,6R)-4,7-dibromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The IUPAC name of methyl (1S,4S,6R)-4,7-dibromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate (CID 134893578) is methyl (1S,4S,6R)-4,7-dibromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate.
What is the SMILES notation for methyl (1S,4S,6R)-4,7-dibromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The canonical SMILES for methyl (1S,4S,6R)-4,7-dibromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate is COC(=O)[C@@H]1C[C@]2(Br)C=C(Br)[C@H]1OC2=O.
What is the InChIKey of methyl (1S,4S,6R)-4,7-dibromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The InChIKey is MOOXAWCWAQUPJT-CJKGYIPXSA-N. The full InChI is InChI=1S/C9H8Br2O4/c1-14-7(12)4-2-9(11)3-5(10)6(4)15-8(9)13/h3-4,6H,2H2,1H3/t4-,6+,9+/m1/s1.
What are the key properties of methyl (1S,4S,6R)-4,7-dibromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
methyl (1S,4S,6R)-4,7-dibromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate has a molecular weight of 339.97 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,6R)-4,7-dibromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate is sourced from PubChem (CID 134893578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).