11-bromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene

C20H23BrO6 — CID 2724769

IUPAC11-bromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene
SMILESBrc1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2
InChIInChI=1S/C20H23BrO6/c21-16-5-6-19-20(15-16)27-14-10-23-8-12-25-18-4-2-1-3-17(18)24-11-7-22-9-13-26-19/h1-6,15H,7-14H2
InChIKeySDMPHKFSDSMFIL-UHFFFAOYSA-N
MW439.30 g/mol
LogP3.71
Rot. Bonds

About 11-bromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene

11-bromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene (PubChem CID 2724769) has the molecular formula C20H23BrO6 and a molecular weight of 439.30 g/mol. Its IUPAC name is 11-bromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene.

Molecular Properties

Compound Name11-bromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene
PubChem CID2724769
Molecular FormulaC20H23BrO6
Molecular Weight439.30 g/mol
Exact Mass438.07
IUPAC Name11-bromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene
SMILESBrc1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2
InChIInChI=1S/C20H23BrO6/c21-16-5-6-19-20(15-16)27-14-10-23-8-12-25-18-4-2-1-3-17(18)24-11-7-22-9-13-26-19/h1-6,15H,7-14H2
InChIKeySDMPHKFSDSMFIL-UHFFFAOYSA-N
XLogP3.71
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 11-bromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene?
The IUPAC name of 11-bromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene (CID 2724769) is 11-bromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene.
What is the SMILES notation for 11-bromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene?
The canonical SMILES for 11-bromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene is Brc1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2.
What is the InChIKey of 11-bromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene?
The InChIKey is SDMPHKFSDSMFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrO6/c21-16-5-6-19-20(15-16)27-14-10-23-8-12-25-18-4-2-1-3-17(18)24-11-7-22-9-13-26-19/h1-6,15H,7-14H2.
What are the key properties of 11-bromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene?
11-bromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene has a molecular weight of 439.30 g/mol, XLogP of 3.71, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene is sourced from PubChem (CID 2724769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).