3,4-dibromo-5-[[2,4-dihydroxy-6-(hydroxymethyl)-3-methoxyphenyl]methyl]benzene-1,2-diol

C15H14Br2O6 — CID 11293865

IUPAC3,4-dibromo-5-[[2,4-dihydroxy-6-(hydroxymethyl)-3-methoxyphenyl]methyl]benzene-1,2-diol
SMILESCOc1c(O)cc(CO)c(Cc2cc(O)c(O)c(Br)c2Br)c1O
InChIInChI=1S/C15H14Br2O6/c1-23-15-10(20)4-7(5-18)8(13(15)21)2-6-3-9(19)14(22)12(17)11(6)16/h3-4,18-22H,2,5H2,1H3
InChIKeyLORWRPGVVXJIGB-UHFFFAOYSA-N
MW450.08 g/mol
LogP3.13
Rot. Bonds4

About 3,4-dibromo-5-[[2,4-dihydroxy-6-(hydroxymethyl)-3-methoxyphenyl]methyl]benzene-1,2-diol

3,4-dibromo-5-[[2,4-dihydroxy-6-(hydroxymethyl)-3-methoxyphenyl]methyl]benzene-1,2-diol (PubChem CID 11293865) has the molecular formula C15H14Br2O6 and a molecular weight of 450.08 g/mol. Its IUPAC name is 3,4-dibromo-5-[[2,4-dihydroxy-6-(hydroxymethyl)-3-methoxyphenyl]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3,4-dibromo-5-[[2,4-dihydroxy-6-(hydroxymethyl)-3-methoxyphenyl]methyl]benzene-1,2-diol
PubChem CID11293865
Molecular FormulaC15H14Br2O6
Molecular Weight450.08 g/mol
Exact Mass447.92
IUPAC Name3,4-dibromo-5-[[2,4-dihydroxy-6-(hydroxymethyl)-3-methoxyphenyl]methyl]benzene-1,2-diol
SMILESCOc1c(O)cc(CO)c(Cc2cc(O)c(O)c(Br)c2Br)c1O
InChIInChI=1S/C15H14Br2O6/c1-23-15-10(20)4-7(5-18)8(13(15)21)2-6-3-9(19)14(22)12(17)11(6)16/h3-4,18-22H,2,5H2,1H3
InChIKeyLORWRPGVVXJIGB-UHFFFAOYSA-N
XLogP3.13
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.08
LogP ≤ 53.13
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'}

Analyze 3,4-dibromo-5-[[2,4-dihydroxy-6-(hydroxymethyl)-3-methoxyphenyl]methyl]benzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(hydroxymethyl)-3-methoxy-4-methylbenzene-1,2-diol
CID 91826699
3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(propoxymethyl)phenyl]methyl]benzene-1,2-diol
CID 53371735
3-bromo-4-[(3-bromo-4,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol
CID 3081007
[2-acetyloxy-4-bromo-3-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)phenyl] acetate
CID 162854649
3,4-dibromo-5-(2-hydroxyethyl)benzene-1,2-diol
CID 11500585
3,4-dibromo-5-[(2,3-dihydroxyphenyl)methyl]benzene-1,2-diol
CID 151978519
5-(hydroxymethyl)-4-[2,3,4-trihydroxy-6-(hydroxymethyl)phenyl]benzene-1,2,3-triol;methoxymethane
CID 23615757
5-(hydroxymethyl)-3,4-dimethoxy-2-methylphenol
CID 102196644
4-bromo-5-(hydroxymethyl)-2-methoxyphenol
CID 637415
3,4-dibromo-5-[[5-bromo-3-(butan-2-yloxymethyl)-2,4-dihydroxyphenyl]methyl]benzene-1,2-diol
CID 141248923
3,4-dibromo-5-[[5-bromo-3-(butoxymethyl)-2,4-dihydroxyphenyl]methyl]benzene-1,2-diol
CID 141248918
(2-bromo-4-fluoro-3-methoxyphenyl)methanol
CID 131627994

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-5-[[2,4-dihydroxy-6-(hydroxymethyl)-3-methoxyphenyl]methyl]benzene-1,2-diol?
The IUPAC name of 3,4-dibromo-5-[[2,4-dihydroxy-6-(hydroxymethyl)-3-methoxyphenyl]methyl]benzene-1,2-diol (CID 11293865) is 3,4-dibromo-5-[[2,4-dihydroxy-6-(hydroxymethyl)-3-methoxyphenyl]methyl]benzene-1,2-diol.
What is the SMILES notation for 3,4-dibromo-5-[[2,4-dihydroxy-6-(hydroxymethyl)-3-methoxyphenyl]methyl]benzene-1,2-diol?
The canonical SMILES for 3,4-dibromo-5-[[2,4-dihydroxy-6-(hydroxymethyl)-3-methoxyphenyl]methyl]benzene-1,2-diol is COc1c(O)cc(CO)c(Cc2cc(O)c(O)c(Br)c2Br)c1O.
What is the InChIKey of 3,4-dibromo-5-[[2,4-dihydroxy-6-(hydroxymethyl)-3-methoxyphenyl]methyl]benzene-1,2-diol?
The InChIKey is LORWRPGVVXJIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2O6/c1-23-15-10(20)4-7(5-18)8(13(15)21)2-6-3-9(19)14(22)12(17)11(6)16/h3-4,18-22H,2,5H2,1H3.
What are the key properties of 3,4-dibromo-5-[[2,4-dihydroxy-6-(hydroxymethyl)-3-methoxyphenyl]methyl]benzene-1,2-diol?
3,4-dibromo-5-[[2,4-dihydroxy-6-(hydroxymethyl)-3-methoxyphenyl]methyl]benzene-1,2-diol has a molecular weight of 450.08 g/mol, XLogP of 3.13, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-5-[[2,4-dihydroxy-6-(hydroxymethyl)-3-methoxyphenyl]methyl]benzene-1,2-diol is sourced from PubChem (CID 11293865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).