4-[(2,4,6-trihydroxyphenyl)methyl]benzene-1,2,3-triol

C13H12O6 — CID 20820811

IUPAC4-[(2,4,6-trihydroxyphenyl)methyl]benzene-1,2,3-triol
SMILESOc1cc(O)c(Cc2ccc(O)c(O)c2O)c(O)c1
InChIInChI=1S/C13H12O6/c14-7-4-10(16)8(11(17)5-7)3-6-1-2-9(15)13(19)12(6)18/h1-2,4-5,14-19H,3H2
InChIKeyKPPBARQPXWNARE-UHFFFAOYSA-N
MW264.23 g/mol
LogP1.51
Rot. Bonds2

About 4-[(2,4,6-trihydroxyphenyl)methyl]benzene-1,2,3-triol

4-[(2,4,6-trihydroxyphenyl)methyl]benzene-1,2,3-triol (PubChem CID 20820811) has the molecular formula C13H12O6 and a molecular weight of 264.23 g/mol. Its IUPAC name is 4-[(2,4,6-trihydroxyphenyl)methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(2,4,6-trihydroxyphenyl)methyl]benzene-1,2,3-triol
PubChem CID20820811
Molecular FormulaC13H12O6
Molecular Weight264.23 g/mol
Exact Mass264.06
IUPAC Name4-[(2,4,6-trihydroxyphenyl)methyl]benzene-1,2,3-triol
SMILESOc1cc(O)c(Cc2ccc(O)c(O)c2O)c(O)c1
InChIInChI=1S/C13H12O6/c14-7-4-10(16)8(11(17)5-7)3-6-1-2-9(15)13(19)12(6)18/h1-2,4-5,14-19H,3H2
InChIKeyKPPBARQPXWNARE-UHFFFAOYSA-N
XLogP1.51
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.23
LogP ≤ 51.51
H-Bond Donors ≤ 56
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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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4,6-trihydroxyphenyl)methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(2,4,6-trihydroxyphenyl)methyl]benzene-1,2,3-triol (CID 20820811) is 4-[(2,4,6-trihydroxyphenyl)methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(2,4,6-trihydroxyphenyl)methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(2,4,6-trihydroxyphenyl)methyl]benzene-1,2,3-triol is Oc1cc(O)c(Cc2ccc(O)c(O)c2O)c(O)c1.
What is the InChIKey of 4-[(2,4,6-trihydroxyphenyl)methyl]benzene-1,2,3-triol?
The InChIKey is KPPBARQPXWNARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O6/c14-7-4-10(16)8(11(17)5-7)3-6-1-2-9(15)13(19)12(6)18/h1-2,4-5,14-19H,3H2.
What are the key properties of 4-[(2,4,6-trihydroxyphenyl)methyl]benzene-1,2,3-triol?
4-[(2,4,6-trihydroxyphenyl)methyl]benzene-1,2,3-triol has a molecular weight of 264.23 g/mol, XLogP of 1.51, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4,6-trihydroxyphenyl)methyl]benzene-1,2,3-triol is sourced from PubChem (CID 20820811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).