2-hydroxy-6-[2-(2,4,5-trihydroxyphenyl)ethyl]benzoic acid

C15H14O6 — CID 12071634

IUPAC2-hydroxy-6-[2-(2,4,5-trihydroxyphenyl)ethyl]benzoic acid
SMILESO=C(O)c1c(O)cccc1CCc1cc(O)c(O)cc1O
InChIInChI=1S/C15H14O6/c16-10-3-1-2-8(14(10)15(20)21)4-5-9-6-12(18)13(19)7-11(9)17/h1-3,6-7,16-19H,4-5H2,(H,20,21)
InChIKeyFHFASPWQZZWJBB-UHFFFAOYSA-N
MW290.27 g/mol
LogP1.99
Rot. Bonds4

About 2-hydroxy-6-[2-(2,4,5-trihydroxyphenyl)ethyl]benzoic acid

2-hydroxy-6-[2-(2,4,5-trihydroxyphenyl)ethyl]benzoic acid (PubChem CID 12071634) has the molecular formula C15H14O6 and a molecular weight of 290.27 g/mol. Its IUPAC name is 2-hydroxy-6-[2-(2,4,5-trihydroxyphenyl)ethyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-6-[2-(2,4,5-trihydroxyphenyl)ethyl]benzoic acid
PubChem CID12071634
Molecular FormulaC15H14O6
Molecular Weight290.27 g/mol
Exact Mass290.08
IUPAC Name2-hydroxy-6-[2-(2,4,5-trihydroxyphenyl)ethyl]benzoic acid
SMILESO=C(O)c1c(O)cccc1CCc1cc(O)c(O)cc1O
InChIInChI=1S/C15H14O6/c16-10-3-1-2-8(14(10)15(20)21)4-5-9-6-12(18)13(19)7-11(9)17/h1-3,6-7,16-19H,4-5H2,(H,20,21)
InChIKeyFHFASPWQZZWJBB-UHFFFAOYSA-N
XLogP1.99
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 51.99
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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[2-(2,4,5-trihydroxyphenyl)ethyl]benzoic acid?
The IUPAC name of 2-hydroxy-6-[2-(2,4,5-trihydroxyphenyl)ethyl]benzoic acid (CID 12071634) is 2-hydroxy-6-[2-(2,4,5-trihydroxyphenyl)ethyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-6-[2-(2,4,5-trihydroxyphenyl)ethyl]benzoic acid?
The canonical SMILES for 2-hydroxy-6-[2-(2,4,5-trihydroxyphenyl)ethyl]benzoic acid is O=C(O)c1c(O)cccc1CCc1cc(O)c(O)cc1O.
What is the InChIKey of 2-hydroxy-6-[2-(2,4,5-trihydroxyphenyl)ethyl]benzoic acid?
The InChIKey is FHFASPWQZZWJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O6/c16-10-3-1-2-8(14(10)15(20)21)4-5-9-6-12(18)13(19)7-11(9)17/h1-3,6-7,16-19H,4-5H2,(H,20,21).
What are the key properties of 2-hydroxy-6-[2-(2,4,5-trihydroxyphenyl)ethyl]benzoic acid?
2-hydroxy-6-[2-(2,4,5-trihydroxyphenyl)ethyl]benzoic acid has a molecular weight of 290.27 g/mol, XLogP of 1.99, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[2-(2,4,5-trihydroxyphenyl)ethyl]benzoic acid is sourced from PubChem (CID 12071634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).