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

C13H12O5 — CID 57404367

IUPAC4-[(3,4-dihydroxyphenyl)methyl]benzene-1,2,3-triol
SMILESOc1ccc(Cc2ccc(O)c(O)c2O)cc1O
InChIInChI=1S/C13H12O5/c14-9-3-1-7(6-11(9)16)5-8-2-4-10(15)13(18)12(8)17/h1-4,6,14-18H,5H2
InChIKeyBZINIOCBIIRBPP-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.81
Rot. Bonds2

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

4-[(3,4-dihydroxyphenyl)methyl]benzene-1,2,3-triol (PubChem CID 57404367) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is 4-[(3,4-dihydroxyphenyl)methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(3,4-dihydroxyphenyl)methyl]benzene-1,2,3-triol
PubChem CID57404367
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name4-[(3,4-dihydroxyphenyl)methyl]benzene-1,2,3-triol
SMILESOc1ccc(Cc2ccc(O)c(O)c2O)cc1O
InChIInChI=1S/C13H12O5/c14-9-3-1-7(6-11(9)16)5-8-2-4-10(15)13(18)12(8)17/h1-4,6,14-18H,5H2
InChIKeyBZINIOCBIIRBPP-UHFFFAOYSA-N
XLogP1.81
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-[(3,4-dihydroxyphenyl)methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(3,4-dihydroxyphenyl)methyl]benzene-1,2,3-triol (CID 57404367) is 4-[(3,4-dihydroxyphenyl)methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(3,4-dihydroxyphenyl)methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(3,4-dihydroxyphenyl)methyl]benzene-1,2,3-triol is Oc1ccc(Cc2ccc(O)c(O)c2O)cc1O.
What is the InChIKey of 4-[(3,4-dihydroxyphenyl)methyl]benzene-1,2,3-triol?
The InChIKey is BZINIOCBIIRBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c14-9-3-1-7(6-11(9)16)5-8-2-4-10(15)13(18)12(8)17/h1-4,6,14-18H,5H2.
What are the key properties of 4-[(3,4-dihydroxyphenyl)methyl]benzene-1,2,3-triol?
4-[(3,4-dihydroxyphenyl)methyl]benzene-1,2,3-triol has a molecular weight of 248.23 g/mol, XLogP of 1.81, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dihydroxyphenyl)methyl]benzene-1,2,3-triol is sourced from PubChem (CID 57404367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).