(2E)-2-[4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid

C18H12O8 — CID 54730624

IUPAC(2E)-2-[4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid
SMILESO=C1O/C(=C(/C(=O)O)c2ccc(O)cc2)C(O)=C1c1ccc(O)c(O)c1
InChIInChI=1S/C18H12O8/c19-10-4-1-8(2-5-10)14(17(23)24)16-15(22)13(18(25)26-16)9-3-6-11(20)12(21)7-9/h1-7,19-22H,(H,23,24)/b16-14+
InChIKeyLJVSOLKVNIGBDE-JQIJEIRASA-N
MW356.29 g/mol
LogP2.13
Rot. Bonds3

About (2E)-2-[4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid

(2E)-2-[4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid (PubChem CID 54730624) has the molecular formula C18H12O8 and a molecular weight of 356.29 g/mol. Its IUPAC name is (2E)-2-[4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid.

Molecular Properties

Compound Name(2E)-2-[4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid
PubChem CID54730624
Molecular FormulaC18H12O8
Molecular Weight356.29 g/mol
Exact Mass356.05
IUPAC Name(2E)-2-[4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid
SMILESO=C1O/C(=C(/C(=O)O)c2ccc(O)cc2)C(O)=C1c1ccc(O)c(O)c1
InChIInChI=1S/C18H12O8/c19-10-4-1-8(2-5-10)14(17(23)24)16-15(22)13(18(25)26-16)9-3-6-11(20)12(21)7-9/h1-7,19-22H,(H,23,24)/b16-14+
InChIKeyLJVSOLKVNIGBDE-JQIJEIRASA-N
XLogP2.13
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-[4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid?
The IUPAC name of (2E)-2-[4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid (CID 54730624) is (2E)-2-[4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid.
What is the SMILES notation for (2E)-2-[4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid?
The canonical SMILES for (2E)-2-[4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid is O=C1O/C(=C(/C(=O)O)c2ccc(O)cc2)C(O)=C1c1ccc(O)c(O)c1.
What is the InChIKey of (2E)-2-[4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid?
The InChIKey is LJVSOLKVNIGBDE-JQIJEIRASA-N. The full InChI is InChI=1S/C18H12O8/c19-10-4-1-8(2-5-10)14(17(23)24)16-15(22)13(18(25)26-16)9-3-6-11(20)12(21)7-9/h1-7,19-22H,(H,23,24)/b16-14+.
What are the key properties of (2E)-2-[4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid?
(2E)-2-[4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid has a molecular weight of 356.29 g/mol, XLogP of 2.13, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid is sourced from PubChem (CID 54730624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).