2-hydroxy-2-(3,4,5-trihydroxyphenyl)acetic acid

C8H8O6 — CID 45092881

IUPAC2-hydroxy-2-(3,4,5-trihydroxyphenyl)acetic acid
SMILESO=C(O)C(O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C8H8O6/c9-4-1-3(6(11)8(13)14)2-5(10)7(4)12/h1-2,6,9-12H,(H,13,14)
InChIKeyGKNXKVFCNOWHDA-UHFFFAOYSA-N
MW200.15 g/mol
LogP-0.08
Rot. Bonds2

About 2-hydroxy-2-(3,4,5-trihydroxyphenyl)acetic acid

2-hydroxy-2-(3,4,5-trihydroxyphenyl)acetic acid (PubChem CID 45092881) has the molecular formula C8H8O6 and a molecular weight of 200.15 g/mol. Its IUPAC name is 2-hydroxy-2-(3,4,5-trihydroxyphenyl)acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-(3,4,5-trihydroxyphenyl)acetic acid
PubChem CID45092881
Molecular FormulaC8H8O6
Molecular Weight200.15 g/mol
Exact Mass200.03
IUPAC Name2-hydroxy-2-(3,4,5-trihydroxyphenyl)acetic acid
SMILESO=C(O)C(O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C8H8O6/c9-4-1-3(6(11)8(13)14)2-5(10)7(4)12/h1-2,6,9-12H,(H,13,14)
InChIKeyGKNXKVFCNOWHDA-UHFFFAOYSA-N
XLogP-0.08
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-0.08
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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Related Compounds

2-(3,5-dihydroxyphenyl)-2-hydroxyacetic acid
CID 23345991
(2R)-2-hydroxy-2-(3-hydroxy-4-methylphenyl)acetic acid
CID 57154315
(2R)-2-(3,5-dimethylphenyl)-2-hydroxyacetic acid
CID 57035958
2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-hydroxyacetic acid
CID 117300911
2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid;2-hydroxyacetic acid
CID 160845823
2-(3-chloro-5-hydroxyphenyl)-2-hydroxyacetic acid
CID 72775330
(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetic acid;hydrochloride
CID 70033662
2-(2,6-dimethyl-4-pyridinyl)-2-hydroxyacetic acid
CID 82408630
(2R)-2-hydroxy-2-(4-hydroxy-3-methoxy-5-methylphenyl)acetic acid
CID 67997136
5-[carboxy(hydroxy)methyl]-2-hydroxy-3-methoxybenzoic acid
CID 117356941
2-(3-fluoro-4,5-diiodophenyl)-2-hydroxyacetic acid
CID 131214006
(2R)-2-hydroxy-2-phenylacetic acid
CID 139040954

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(3,4,5-trihydroxyphenyl)acetic acid?
The IUPAC name of 2-hydroxy-2-(3,4,5-trihydroxyphenyl)acetic acid (CID 45092881) is 2-hydroxy-2-(3,4,5-trihydroxyphenyl)acetic acid.
What is the SMILES notation for 2-hydroxy-2-(3,4,5-trihydroxyphenyl)acetic acid?
The canonical SMILES for 2-hydroxy-2-(3,4,5-trihydroxyphenyl)acetic acid is O=C(O)C(O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 2-hydroxy-2-(3,4,5-trihydroxyphenyl)acetic acid?
The InChIKey is GKNXKVFCNOWHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O6/c9-4-1-3(6(11)8(13)14)2-5(10)7(4)12/h1-2,6,9-12H,(H,13,14).
What are the key properties of 2-hydroxy-2-(3,4,5-trihydroxyphenyl)acetic acid?
2-hydroxy-2-(3,4,5-trihydroxyphenyl)acetic acid has a molecular weight of 200.15 g/mol, XLogP of -0.08, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(3,4,5-trihydroxyphenyl)acetic acid is sourced from PubChem (CID 45092881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).