6-bromo-3-[2,5-dibromo-6-hydroxy-3-(hydroxymethyl)phenoxy]-4-(hydroxymethyl)benzene-1,2-diol

C14H11Br3O6 — CID 10553876

IUPAC6-bromo-3-[2,5-dibromo-6-hydroxy-3-(hydroxymethyl)phenoxy]-4-(hydroxymethyl)benzene-1,2-diol
SMILESOCc1cc(Br)c(O)c(Oc2c(CO)cc(Br)c(O)c2O)c1Br
InChIInChI=1S/C14H11Br3O6/c15-7-2-6(4-19)13(12(22)10(7)20)23-14-9(17)5(3-18)1-8(16)11(14)21/h1-2,18-22H,3-4H2
InChIKeyVROPXEOEAVUYAZ-UHFFFAOYSA-N
MW514.95 g/mol
LogP3.87
Rot. Bonds4

About 6-bromo-3-[2,5-dibromo-6-hydroxy-3-(hydroxymethyl)phenoxy]-4-(hydroxymethyl)benzene-1,2-diol

6-bromo-3-[2,5-dibromo-6-hydroxy-3-(hydroxymethyl)phenoxy]-4-(hydroxymethyl)benzene-1,2-diol (PubChem CID 10553876) has the molecular formula C14H11Br3O6 and a molecular weight of 514.95 g/mol. Its IUPAC name is 6-bromo-3-[2,5-dibromo-6-hydroxy-3-(hydroxymethyl)phenoxy]-4-(hydroxymethyl)benzene-1,2-diol.

Molecular Properties

Compound Name6-bromo-3-[2,5-dibromo-6-hydroxy-3-(hydroxymethyl)phenoxy]-4-(hydroxymethyl)benzene-1,2-diol
PubChem CID10553876
Molecular FormulaC14H11Br3O6
Molecular Weight514.95 g/mol
Exact Mass511.81
IUPAC Name6-bromo-3-[2,5-dibromo-6-hydroxy-3-(hydroxymethyl)phenoxy]-4-(hydroxymethyl)benzene-1,2-diol
SMILESOCc1cc(Br)c(O)c(Oc2c(CO)cc(Br)c(O)c2O)c1Br
InChIInChI=1S/C14H11Br3O6/c15-7-2-6(4-19)13(12(22)10(7)20)23-14-9(17)5(3-18)1-8(16)11(14)21/h1-2,18-22H,3-4H2
InChIKeyVROPXEOEAVUYAZ-UHFFFAOYSA-N
XLogP3.87
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.95
LogP ≤ 53.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-2,5-bis(4-hydroxyphenyl)-3,6-dimethoxyphenol
CID 145963896
3-Bromo-4-(3,4-dibromo-5-(ethoxymethyl)-2-hydroxyphenoxy)-5-(ethoxymethyl)benzene-1,2-diol
CID 11169096
3,4-Dibromo-5-[[2,4-dihydroxy-6-(hydroxymethyl)-3-methoxyphenyl] methyl]benzene-1,2-diol
CID 11293865
Alcalinaphenol E
CID 16099553
3,4-Dibromo-5-[(2-bromo-6-ethoxy-3,4-dihydroxyphenyl)methyl]benzene-1,2-diol
CID 102580525
(2-Bromo-4,5-dihydroxybenzyl)(2,3-dibromo-4,5-dihydroxybenzyl)ether
CID 52942247
(1S,2R)-2-(4-bromo-2-methoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol
CID 71575490
(9S,10R)-6-bromo-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-ol
CID 90671321
2,3-Dibromo-6-methoxy-4-(propan-2-yloxymethyl)phenol
CID 137638547
2-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 137646644
5-bromo-4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
CID 162661422
2-bromo-4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-6-methoxyphenol
CID 162663926

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[2,5-dibromo-6-hydroxy-3-(hydroxymethyl)phenoxy]-4-(hydroxymethyl)benzene-1,2-diol?
The IUPAC name of 6-bromo-3-[2,5-dibromo-6-hydroxy-3-(hydroxymethyl)phenoxy]-4-(hydroxymethyl)benzene-1,2-diol (CID 10553876) is 6-bromo-3-[2,5-dibromo-6-hydroxy-3-(hydroxymethyl)phenoxy]-4-(hydroxymethyl)benzene-1,2-diol.
What is the SMILES notation for 6-bromo-3-[2,5-dibromo-6-hydroxy-3-(hydroxymethyl)phenoxy]-4-(hydroxymethyl)benzene-1,2-diol?
The canonical SMILES for 6-bromo-3-[2,5-dibromo-6-hydroxy-3-(hydroxymethyl)phenoxy]-4-(hydroxymethyl)benzene-1,2-diol is OCc1cc(Br)c(O)c(Oc2c(CO)cc(Br)c(O)c2O)c1Br.
What is the InChIKey of 6-bromo-3-[2,5-dibromo-6-hydroxy-3-(hydroxymethyl)phenoxy]-4-(hydroxymethyl)benzene-1,2-diol?
The InChIKey is VROPXEOEAVUYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br3O6/c15-7-2-6(4-19)13(12(22)10(7)20)23-14-9(17)5(3-18)1-8(16)11(14)21/h1-2,18-22H,3-4H2.
What are the key properties of 6-bromo-3-[2,5-dibromo-6-hydroxy-3-(hydroxymethyl)phenoxy]-4-(hydroxymethyl)benzene-1,2-diol?
6-bromo-3-[2,5-dibromo-6-hydroxy-3-(hydroxymethyl)phenoxy]-4-(hydroxymethyl)benzene-1,2-diol has a molecular weight of 514.95 g/mol, XLogP of 3.87, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[2,5-dibromo-6-hydroxy-3-(hydroxymethyl)phenoxy]-4-(hydroxymethyl)benzene-1,2-diol is sourced from PubChem (CID 10553876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).