3,4-dibromo-5-[[2-bromo-6-(ethoxymethyl)-3,4-dihydroxyphenyl]methyl]benzene-1,2-diol

C16H15Br3O5 — CID 10995003

IUPAC3,4-dibromo-5-[[2-bromo-6-(ethoxymethyl)-3,4-dihydroxyphenyl]methyl]benzene-1,2-diol
SMILESCCOCc1cc(O)c(O)c(Br)c1Cc1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C16H15Br3O5/c1-2-24-6-8-5-11(21)15(22)13(18)9(8)3-7-4-10(20)16(23)14(19)12(7)17/h4-5,20-23H,2-3,6H2,1H3
InChIKeyYJGSNOSAXNQODO-UHFFFAOYSA-N
MW527.00 g/mol
LogP4.92
Rot. Bonds5

About 3,4-dibromo-5-[[2-bromo-6-(ethoxymethyl)-3,4-dihydroxyphenyl]methyl]benzene-1,2-diol

3,4-dibromo-5-[[2-bromo-6-(ethoxymethyl)-3,4-dihydroxyphenyl]methyl]benzene-1,2-diol (PubChem CID 10995003) has the molecular formula C16H15Br3O5 and a molecular weight of 527.00 g/mol. Its IUPAC name is 3,4-dibromo-5-[[2-bromo-6-(ethoxymethyl)-3,4-dihydroxyphenyl]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3,4-dibromo-5-[[2-bromo-6-(ethoxymethyl)-3,4-dihydroxyphenyl]methyl]benzene-1,2-diol
PubChem CID10995003
Molecular FormulaC16H15Br3O5
Molecular Weight527.00 g/mol
Exact Mass523.85
IUPAC Name3,4-dibromo-5-[[2-bromo-6-(ethoxymethyl)-3,4-dihydroxyphenyl]methyl]benzene-1,2-diol
SMILESCCOCc1cc(O)c(O)c(Br)c1Cc1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C16H15Br3O5/c1-2-24-6-8-5-11(21)15(22)13(18)9(8)3-7-4-10(20)16(23)14(19)12(7)17/h4-5,20-23H,2-3,6H2,1H3
InChIKeyYJGSNOSAXNQODO-UHFFFAOYSA-N
XLogP4.92
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.00
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-5-[[2-bromo-6-(ethoxymethyl)-3,4-dihydroxyphenyl]methyl]benzene-1,2-diol?
The IUPAC name of 3,4-dibromo-5-[[2-bromo-6-(ethoxymethyl)-3,4-dihydroxyphenyl]methyl]benzene-1,2-diol (CID 10995003) is 3,4-dibromo-5-[[2-bromo-6-(ethoxymethyl)-3,4-dihydroxyphenyl]methyl]benzene-1,2-diol.
What is the SMILES notation for 3,4-dibromo-5-[[2-bromo-6-(ethoxymethyl)-3,4-dihydroxyphenyl]methyl]benzene-1,2-diol?
The canonical SMILES for 3,4-dibromo-5-[[2-bromo-6-(ethoxymethyl)-3,4-dihydroxyphenyl]methyl]benzene-1,2-diol is CCOCc1cc(O)c(O)c(Br)c1Cc1cc(O)c(O)c(Br)c1Br.
What is the InChIKey of 3,4-dibromo-5-[[2-bromo-6-(ethoxymethyl)-3,4-dihydroxyphenyl]methyl]benzene-1,2-diol?
The InChIKey is YJGSNOSAXNQODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br3O5/c1-2-24-6-8-5-11(21)15(22)13(18)9(8)3-7-4-10(20)16(23)14(19)12(7)17/h4-5,20-23H,2-3,6H2,1H3.
What are the key properties of 3,4-dibromo-5-[[2-bromo-6-(ethoxymethyl)-3,4-dihydroxyphenyl]methyl]benzene-1,2-diol?
3,4-dibromo-5-[[2-bromo-6-(ethoxymethyl)-3,4-dihydroxyphenyl]methyl]benzene-1,2-diol has a molecular weight of 527.00 g/mol, XLogP of 4.92, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-5-[[2-bromo-6-(ethoxymethyl)-3,4-dihydroxyphenyl]methyl]benzene-1,2-diol is sourced from PubChem (CID 10995003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).