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

C15H12Br4O5 — CID 11273349

IUPAC3,4-dibromo-6-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)benzene-1,2-diol
SMILESCOCc1c(Br)c(Br)c(O)c(O)c1Cc1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C15H12Br4O5/c1-24-4-7-6(13(21)15(23)12(19)10(7)17)2-5-3-8(20)14(22)11(18)9(5)16/h3,20-23H,2,4H2,1H3
InChIKeyQWSVGLPQWGUHDB-UHFFFAOYSA-N
MW591.87 g/mol
LogP5.30
Rot. Bonds4

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

3,4-dibromo-6-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)benzene-1,2-diol (PubChem CID 11273349) has the molecular formula C15H12Br4O5 and a molecular weight of 591.87 g/mol. Its IUPAC name is 3,4-dibromo-6-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)benzene-1,2-diol.

Molecular Properties

Compound Name3,4-dibromo-6-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)benzene-1,2-diol
PubChem CID11273349
Molecular FormulaC15H12Br4O5
Molecular Weight591.87 g/mol
Exact Mass587.74
IUPAC Name3,4-dibromo-6-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)benzene-1,2-diol
SMILESCOCc1c(Br)c(Br)c(O)c(O)c1Cc1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C15H12Br4O5/c1-24-4-7-6(13(21)15(23)12(19)10(7)17)2-5-3-8(20)14(22)11(18)9(5)16/h3,20-23H,2,4H2,1H3
InChIKeyQWSVGLPQWGUHDB-UHFFFAOYSA-N
XLogP5.30
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.87
LogP ≤ 55.30
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-6-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)benzene-1,2-diol?
The IUPAC name of 3,4-dibromo-6-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)benzene-1,2-diol (CID 11273349) is 3,4-dibromo-6-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)benzene-1,2-diol.
What is the SMILES notation for 3,4-dibromo-6-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)benzene-1,2-diol?
The canonical SMILES for 3,4-dibromo-6-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)benzene-1,2-diol is COCc1c(Br)c(Br)c(O)c(O)c1Cc1cc(O)c(O)c(Br)c1Br.
What is the InChIKey of 3,4-dibromo-6-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)benzene-1,2-diol?
The InChIKey is QWSVGLPQWGUHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br4O5/c1-24-4-7-6(13(21)15(23)12(19)10(7)17)2-5-3-8(20)14(22)11(18)9(5)16/h3,20-23H,2,4H2,1H3.
What are the key properties of 3,4-dibromo-6-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)benzene-1,2-diol?
3,4-dibromo-6-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)benzene-1,2-diol has a molecular weight of 591.87 g/mol, XLogP of 5.30, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-6-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)benzene-1,2-diol is sourced from PubChem (CID 11273349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).