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

C13H12O4 — CID 139940610

IUPAC4-[(3-hydroxyphenyl)methyl]benzene-1,2,3-triol
SMILESOc1cccc(Cc2ccc(O)c(O)c2O)c1
InChIInChI=1S/C13H12O4/c14-10-3-1-2-8(7-10)6-9-4-5-11(15)13(17)12(9)16/h1-5,7,14-17H,6H2
InChIKeyWTJFFLYPGDTFHX-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.10
Rot. Bonds2

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

4-[(3-hydroxyphenyl)methyl]benzene-1,2,3-triol (PubChem CID 139940610) has the molecular formula C13H12O4 and a molecular weight of 232.24 g/mol. Its IUPAC name is 4-[(3-hydroxyphenyl)methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(3-hydroxyphenyl)methyl]benzene-1,2,3-triol
PubChem CID139940610
Molecular FormulaC13H12O4
Molecular Weight232.24 g/mol
Exact Mass232.07
IUPAC Name4-[(3-hydroxyphenyl)methyl]benzene-1,2,3-triol
SMILESOc1cccc(Cc2ccc(O)c(O)c2O)c1
InChIInChI=1S/C13H12O4/c14-10-3-1-2-8(7-10)6-9-4-5-11(15)13(17)12(9)16/h1-5,7,14-17H,6H2
InChIKeyWTJFFLYPGDTFHX-UHFFFAOYSA-N
XLogP2.10
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

5-[[3-[(2-hydroxyphenyl)methyl]phenyl]methyl]-2-[[3-[(3-hydroxyphenyl)methyl]phenyl]methyl]phenol
CID 54444447
3-[(2-trimethylsilylphenyl)methyl]phenol
CID 171716638
4-[(2,4,6-trihydroxyphenyl)methyl]benzene-1,2,3-triol
CID 20820811
[2-[(3-hydroxyphenyl)methyl]phenyl]methyl-dimethylazanium
CID 6947779
3-[(2-amino-4-methoxyphenyl)methyl]phenol
CID 105486633
3-(2-hydroxyprop-2-enyl)phenol
CID 89392909
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2,3-triol
CID 139747892
2-[2-(3-hydroxyphenyl)ethyl]phenol
CID 10560581
(3-hydroxyphenyl)methyl-methylazanium
CID 42282016
benzene-1,2-diol;bis(benzene-1,3-diol);benzene-1,2,3-triol
CID 160586828
3-[12-(3-hydroxyphenyl)dodecyl]phenol
CID 169297924
3-[(4-propylphenyl)methyl]phenol
CID 67607655

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxyphenyl)methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(3-hydroxyphenyl)methyl]benzene-1,2,3-triol (CID 139940610) is 4-[(3-hydroxyphenyl)methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(3-hydroxyphenyl)methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(3-hydroxyphenyl)methyl]benzene-1,2,3-triol is Oc1cccc(Cc2ccc(O)c(O)c2O)c1.
What is the InChIKey of 4-[(3-hydroxyphenyl)methyl]benzene-1,2,3-triol?
The InChIKey is WTJFFLYPGDTFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c14-10-3-1-2-8(7-10)6-9-4-5-11(15)13(17)12(9)16/h1-5,7,14-17H,6H2.
What are the key properties of 4-[(3-hydroxyphenyl)methyl]benzene-1,2,3-triol?
4-[(3-hydroxyphenyl)methyl]benzene-1,2,3-triol has a molecular weight of 232.24 g/mol, XLogP of 2.10, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxyphenyl)methyl]benzene-1,2,3-triol is sourced from PubChem (CID 139940610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).