5-[(2,4,5-trihydroxyphenyl)methyl]benzene-1,2,3-triol

C13H12O6 — CID 139941734

IUPAC5-[(2,4,5-trihydroxyphenyl)methyl]benzene-1,2,3-triol
SMILESOc1cc(O)c(Cc2cc(O)c(O)c(O)c2)cc1O
InChIInChI=1S/C13H12O6/c14-8-5-10(16)9(15)4-7(8)1-6-2-11(17)13(19)12(18)3-6/h2-5,14-19H,1H2
InChIKeyBBZCJXVASMDNPJ-UHFFFAOYSA-N
MW264.23 g/mol
LogP1.51
Rot. Bonds2

About 5-[(2,4,5-trihydroxyphenyl)methyl]benzene-1,2,3-triol

5-[(2,4,5-trihydroxyphenyl)methyl]benzene-1,2,3-triol (PubChem CID 139941734) has the molecular formula C13H12O6 and a molecular weight of 264.23 g/mol. Its IUPAC name is 5-[(2,4,5-trihydroxyphenyl)methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name5-[(2,4,5-trihydroxyphenyl)methyl]benzene-1,2,3-triol
PubChem CID139941734
Molecular FormulaC13H12O6
Molecular Weight264.23 g/mol
Exact Mass264.06
IUPAC Name5-[(2,4,5-trihydroxyphenyl)methyl]benzene-1,2,3-triol
SMILESOc1cc(O)c(Cc2cc(O)c(O)c(O)c2)cc1O
InChIInChI=1S/C13H12O6/c14-8-5-10(16)9(15)4-7(8)1-6-2-11(17)13(19)12(18)3-6/h2-5,14-19H,1H2
InChIKeyBBZCJXVASMDNPJ-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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-[[2-hydroxy-4-[(3-hydroxy-4-methylphenyl)methyl]-5-methylphenyl]methyl]-2,6-dimethylphenol
CID 162507971
(5-benzyl-2,4-dihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
CID 19910307
5-[(4-aminophenyl)methyl]benzene-1,2,3-triol
CID 138643484
5-(2-aminoethyl)benzene-1,2,4-triol chloride
CID 23615875
1-(3,4,5-trihydroxyphenyl)propan-2-one
CID 55250541
2,4,6,8-tetrakis[(3,4-dihydroxyphenyl)methyl]naphthalene-1,5-diol
CID 139492095
benzene-1,2,3,4,5-pentol;ethene
CID 174601355
4,6-bis[2-(3,4-dihydroxyphenyl)ethyl]benzene-1,3-diol
CID 172870403
5-benzyl-3,4-dimethylbenzene-1,2-diol
CID 163756803
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2-diol
CID 5239155
3-bromo-4-[(3-bromo-4,5-dihydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol
CID 3081007
4-[2-[4,5-dihydroxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715552

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4,5-trihydroxyphenyl)methyl]benzene-1,2,3-triol?
The IUPAC name of 5-[(2,4,5-trihydroxyphenyl)methyl]benzene-1,2,3-triol (CID 139941734) is 5-[(2,4,5-trihydroxyphenyl)methyl]benzene-1,2,3-triol.
What is the SMILES notation for 5-[(2,4,5-trihydroxyphenyl)methyl]benzene-1,2,3-triol?
The canonical SMILES for 5-[(2,4,5-trihydroxyphenyl)methyl]benzene-1,2,3-triol is Oc1cc(O)c(Cc2cc(O)c(O)c(O)c2)cc1O.
What is the InChIKey of 5-[(2,4,5-trihydroxyphenyl)methyl]benzene-1,2,3-triol?
The InChIKey is BBZCJXVASMDNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O6/c14-8-5-10(16)9(15)4-7(8)1-6-2-11(17)13(19)12(18)3-6/h2-5,14-19H,1H2.
What are the key properties of 5-[(2,4,5-trihydroxyphenyl)methyl]benzene-1,2,3-triol?
5-[(2,4,5-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 5-[(2,4,5-trihydroxyphenyl)methyl]benzene-1,2,3-triol is sourced from PubChem (CID 139941734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).