17,18-bis(bromomethyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene

C16H22Br2O5 — CID 11419643

IUPAC17,18-bis(bromomethyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
SMILESBrCc1cc2c(cc1CBr)OCCOCCOCCOCCO2
InChIInChI=1S/C16H22Br2O5/c17-11-13-9-15-16(10-14(13)12-18)23-8-6-21-4-2-19-1-3-20-5-7-22-15/h9-10H,1-8,11-12H2
InChIKeyWEDLLHJVTFTYIS-UHFFFAOYSA-N
MW454.16 g/mol
LogP3.30
Rot. Bonds2

About 17,18-bis(bromomethyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene

17,18-bis(bromomethyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene (PubChem CID 11419643) has the molecular formula C16H22Br2O5 and a molecular weight of 454.16 g/mol. Its IUPAC name is 17,18-bis(bromomethyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene.

Molecular Properties

Compound Name17,18-bis(bromomethyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
PubChem CID11419643
Molecular FormulaC16H22Br2O5
Molecular Weight454.16 g/mol
Exact Mass451.98
IUPAC Name17,18-bis(bromomethyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
SMILESBrCc1cc2c(cc1CBr)OCCOCCOCCOCCO2
InChIInChI=1S/C16H22Br2O5/c17-11-13-9-15-16(10-14(13)12-18)23-8-6-21-4-2-19-1-3-20-5-7-22-15/h9-10H,1-8,11-12H2
InChIKeyWEDLLHJVTFTYIS-UHFFFAOYSA-N
XLogP3.30
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.16
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 4222961
1-[[12,24,25-tris[(2-oxopyrrolidin-1-yl)methyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl]pyrrolidin-2-one
CID 3108349
6-(bromomethyl)-1,3-benzodioxol-5-ol
CID 130132308
5-(bromomethyl)-6-chloro-1,3-benzodioxole
CID 19105299
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CID 15832776
17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185
20-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 101436486
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
CID 82050877
ethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
CID 142832225
7-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 155120601
11,12,24-tribromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene
CID 6420336

Frequently Asked Questions

What is the IUPAC name of 17,18-bis(bromomethyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene?
The IUPAC name of 17,18-bis(bromomethyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene (CID 11419643) is 17,18-bis(bromomethyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene.
What is the SMILES notation for 17,18-bis(bromomethyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene?
The canonical SMILES for 17,18-bis(bromomethyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene is BrCc1cc2c(cc1CBr)OCCOCCOCCOCCO2.
What is the InChIKey of 17,18-bis(bromomethyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene?
The InChIKey is WEDLLHJVTFTYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Br2O5/c17-11-13-9-15-16(10-14(13)12-18)23-8-6-21-4-2-19-1-3-20-5-7-22-15/h9-10H,1-8,11-12H2.
What are the key properties of 17,18-bis(bromomethyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene?
17,18-bis(bromomethyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene has a molecular weight of 454.16 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17,18-bis(bromomethyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene is sourced from PubChem (CID 11419643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).