(4E)-2-(3,4-dihydroxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid

C20H18O9 — CID 102174760

IUPAC(4E)-2-(3,4-dihydroxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid
SMILESCOc1cc(/C=C2/C(=O)OC(c3ccc(O)c(O)c3)C2C(=O)O)cc(OC)c1O
InChIInChI=1S/C20H18O9/c1-27-14-6-9(7-15(28-2)17(14)23)5-11-16(19(24)25)18(29-20(11)26)10-3-4-12(21)13(22)8-10/h3-8,16,18,21-23H,1-2H3,(H,24,25)/b11-5+
InChIKeyXQFZMOGSGLFKQB-VZUCSPMQSA-N
MW402.36 g/mol
LogP2.20
Rot. Bonds5

About (4E)-2-(3,4-dihydroxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid

(4E)-2-(3,4-dihydroxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid (PubChem CID 102174760) has the molecular formula C20H18O9 and a molecular weight of 402.36 g/mol. Its IUPAC name is (4E)-2-(3,4-dihydroxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name(4E)-2-(3,4-dihydroxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid
PubChem CID102174760
Molecular FormulaC20H18O9
Molecular Weight402.36 g/mol
Exact Mass402.10
IUPAC Name(4E)-2-(3,4-dihydroxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid
SMILESCOc1cc(/C=C2/C(=O)OC(c3ccc(O)c(O)c3)C2C(=O)O)cc(OC)c1O
InChIInChI=1S/C20H18O9/c1-27-14-6-9(7-15(28-2)17(14)23)5-11-16(19(24)25)18(29-20(11)26)10-3-4-12(21)13(22)8-10/h3-8,16,18,21-23H,1-2H3,(H,24,25)/b11-5+
InChIKeyXQFZMOGSGLFKQB-VZUCSPMQSA-N
XLogP2.20
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3,4-dihydroxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid?
The IUPAC name of (4E)-2-(3,4-dihydroxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid (CID 102174760) is (4E)-2-(3,4-dihydroxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid.
What is the SMILES notation for (4E)-2-(3,4-dihydroxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid?
The canonical SMILES for (4E)-2-(3,4-dihydroxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid is COc1cc(/C=C2/C(=O)OC(c3ccc(O)c(O)c3)C2C(=O)O)cc(OC)c1O.
What is the InChIKey of (4E)-2-(3,4-dihydroxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid?
The InChIKey is XQFZMOGSGLFKQB-VZUCSPMQSA-N. The full InChI is InChI=1S/C20H18O9/c1-27-14-6-9(7-15(28-2)17(14)23)5-11-16(19(24)25)18(29-20(11)26)10-3-4-12(21)13(22)8-10/h3-8,16,18,21-23H,1-2H3,(H,24,25)/b11-5+.
What are the key properties of (4E)-2-(3,4-dihydroxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid?
(4E)-2-(3,4-dihydroxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid has a molecular weight of 402.36 g/mol, XLogP of 2.20, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3,4-dihydroxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 102174760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).