2,5,9-tribromo-6-methoxy-13-oxabicyclo[8.2.1]tridecane

C13H21Br3O2 — CID 13256797

IUPAC2,5,9-tribromo-6-methoxy-13-oxabicyclo[8.2.1]tridecane
SMILESCOC1CCC(Br)C2CCC(O2)C(Br)CCC1Br
InChIInChI=1S/C13H21Br3O2/c1-17-11-5-4-10(16)13-7-6-12(18-13)9(15)3-2-8(11)14/h8-13H,2-7H2,1H3
InChIKeyGSGYPHJWUOGISO-UHFFFAOYSA-N
MW449.02 g/mol
LogP4.41
Rot. Bonds1

About 2,5,9-tribromo-6-methoxy-13-oxabicyclo[8.2.1]tridecane

2,5,9-tribromo-6-methoxy-13-oxabicyclo[8.2.1]tridecane (PubChem CID 13256797) has the molecular formula C13H21Br3O2 and a molecular weight of 449.02 g/mol. Its IUPAC name is 2,5,9-tribromo-6-methoxy-13-oxabicyclo[8.2.1]tridecane.

Molecular Properties

Compound Name2,5,9-tribromo-6-methoxy-13-oxabicyclo[8.2.1]tridecane
PubChem CID13256797
Molecular FormulaC13H21Br3O2
Molecular Weight449.02 g/mol
Exact Mass445.91
IUPAC Name2,5,9-tribromo-6-methoxy-13-oxabicyclo[8.2.1]tridecane
SMILESCOC1CCC(Br)C2CCC(O2)C(Br)CCC1Br
InChIInChI=1S/C13H21Br3O2/c1-17-11-5-4-10(16)13-7-6-12(18-13)9(15)3-2-8(11)14/h8-13H,2-7H2,1H3
InChIKeyGSGYPHJWUOGISO-UHFFFAOYSA-N
XLogP4.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.02
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,5,9-tribromo-6-methoxy-13-oxabicyclo[8.2.1]tridecane?
The IUPAC name of 2,5,9-tribromo-6-methoxy-13-oxabicyclo[8.2.1]tridecane (CID 13256797) is 2,5,9-tribromo-6-methoxy-13-oxabicyclo[8.2.1]tridecane.
What is the SMILES notation for 2,5,9-tribromo-6-methoxy-13-oxabicyclo[8.2.1]tridecane?
The canonical SMILES for 2,5,9-tribromo-6-methoxy-13-oxabicyclo[8.2.1]tridecane is COC1CCC(Br)C2CCC(O2)C(Br)CCC1Br.
What is the InChIKey of 2,5,9-tribromo-6-methoxy-13-oxabicyclo[8.2.1]tridecane?
The InChIKey is GSGYPHJWUOGISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21Br3O2/c1-17-11-5-4-10(16)13-7-6-12(18-13)9(15)3-2-8(11)14/h8-13H,2-7H2,1H3.
What are the key properties of 2,5,9-tribromo-6-methoxy-13-oxabicyclo[8.2.1]tridecane?
2,5,9-tribromo-6-methoxy-13-oxabicyclo[8.2.1]tridecane has a molecular weight of 449.02 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,9-tribromo-6-methoxy-13-oxabicyclo[8.2.1]tridecane is sourced from PubChem (CID 13256797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).