20-bromo-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene

C16H23BrO6 — CID 2734267

IUPAC20-bromo-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
SMILESBrc1ccc2c(c1)OCCOCCOCCOCCOCCO2
InChIInChI=1S/C16H23BrO6/c17-14-1-2-15-16(13-14)23-12-10-21-8-6-19-4-3-18-5-7-20-9-11-22-15/h1-2,13H,3-12H2
InChIKeyXHHZIFBFFGIFNI-UHFFFAOYSA-N
MW391.26 g/mol
LogP2.29
Rot. Bonds

About 20-bromo-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene

20-bromo-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene (PubChem CID 2734267) has the molecular formula C16H23BrO6 and a molecular weight of 391.26 g/mol. Its IUPAC name is 20-bromo-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene.

Molecular Properties

Compound Name20-bromo-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
PubChem CID2734267
Molecular FormulaC16H23BrO6
Molecular Weight391.26 g/mol
Exact Mass390.07
IUPAC Name20-bromo-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
SMILESBrc1ccc2c(c1)OCCOCCOCCOCCOCCO2
InChIInChI=1S/C16H23BrO6/c17-14-1-2-15-16(13-14)23-12-10-21-8-6-19-4-3-18-5-7-20-9-11-22-15/h1-2,13H,3-12H2
InChIKeyXHHZIFBFFGIFNI-UHFFFAOYSA-N
XLogP2.29
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 20-bromo-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene?
The IUPAC name of 20-bromo-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene (CID 2734267) is 20-bromo-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene.
What is the SMILES notation for 20-bromo-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene?
The canonical SMILES for 20-bromo-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene is Brc1ccc2c(c1)OCCOCCOCCOCCOCCO2.
What is the InChIKey of 20-bromo-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene?
The InChIKey is XHHZIFBFFGIFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO6/c17-14-1-2-15-16(13-14)23-12-10-21-8-6-19-4-3-18-5-7-20-9-11-22-15/h1-2,13H,3-12H2.
What are the key properties of 20-bromo-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene?
20-bromo-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene has a molecular weight of 391.26 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 20-bromo-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene is sourced from PubChem (CID 2734267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).