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

C12H10O6 — CID 141142234

IUPAC4-(2,3,6-trihydroxyphenyl)benzene-1,2,3-triol
SMILESOc1ccc(-c2c(O)ccc(O)c2O)c(O)c1O
InChIInChI=1S/C12H10O6/c13-6-3-4-7(14)11(17)9(6)5-1-2-8(15)12(18)10(5)16/h1-4,13-18H
InChIKeyVGPWBPXIFBPEKY-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.59
Rot. Bonds1

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

4-(2,3,6-trihydroxyphenyl)benzene-1,2,3-triol (PubChem CID 141142234) has the molecular formula C12H10O6 and a molecular weight of 250.21 g/mol. Its IUPAC name is 4-(2,3,6-trihydroxyphenyl)benzene-1,2,3-triol.

Molecular Properties

Compound Name4-(2,3,6-trihydroxyphenyl)benzene-1,2,3-triol
PubChem CID141142234
Molecular FormulaC12H10O6
Molecular Weight250.21 g/mol
Exact Mass250.05
IUPAC Name4-(2,3,6-trihydroxyphenyl)benzene-1,2,3-triol
SMILESOc1ccc(-c2c(O)ccc(O)c2O)c(O)c1O
InChIInChI=1S/C12H10O6/c13-6-3-4-7(14)11(17)9(6)5-1-2-8(15)12(18)10(5)16/h1-4,13-18H
InChIKeyVGPWBPXIFBPEKY-UHFFFAOYSA-N
XLogP1.59
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.21
LogP ≤ 51.59
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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-dihydroxyphenyl)benzene-1,2,3-triol
CID 87697352
3-(2,3,4-triethylphenyl)benzene-1,2,4-triol
CID 101303394
3-(2-methylphenyl)benzene-1,2,4-triol
CID 101299666
benzene-1,2,3,4-tetrol;methanol
CID 174976921
4-(3,4,5-trimethylphenyl)benzene-1,2,3-triol
CID 101299553
4-naphthalen-2-ylbenzene-1,2,3-triol
CID 54019836
3,4-bis(4-methylphenyl)benzene-1,2-diol
CID 175325124
benzene-1,2,3,4-tetrol;benzene-1,3,5-triol
CID 174397816
4-(4-hydroxy-2,5-dimethylphenyl)benzene-1,2,3-triol
CID 173290740
4-(2,4,5-triethylphenyl)benzene-1,2,3-triol
CID 101303385
4-(2-fluoro-4-hydroxyphenyl)benzene-1,2,3-triol
CID 175418181
1,2-dihydroxyanthracene-9,10-dione;tetrahydrochloride
CID 159491236

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,6-trihydroxyphenyl)benzene-1,2,3-triol?
The IUPAC name of 4-(2,3,6-trihydroxyphenyl)benzene-1,2,3-triol (CID 141142234) is 4-(2,3,6-trihydroxyphenyl)benzene-1,2,3-triol.
What is the SMILES notation for 4-(2,3,6-trihydroxyphenyl)benzene-1,2,3-triol?
The canonical SMILES for 4-(2,3,6-trihydroxyphenyl)benzene-1,2,3-triol is Oc1ccc(-c2c(O)ccc(O)c2O)c(O)c1O.
What is the InChIKey of 4-(2,3,6-trihydroxyphenyl)benzene-1,2,3-triol?
The InChIKey is VGPWBPXIFBPEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O6/c13-6-3-4-7(14)11(17)9(6)5-1-2-8(15)12(18)10(5)16/h1-4,13-18H.
What are the key properties of 4-(2,3,6-trihydroxyphenyl)benzene-1,2,3-triol?
4-(2,3,6-trihydroxyphenyl)benzene-1,2,3-triol has a molecular weight of 250.21 g/mol, XLogP of 1.59, 1 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,6-trihydroxyphenyl)benzene-1,2,3-triol is sourced from PubChem (CID 141142234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).