ChemFOnt: Showing chemical card for 2-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-(4-hydroxyphenyl)acetic acid (CFc000143412)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:20:50 UTC

Chemfont ID

CFc000143412

Molecule Identification

Common Name

2-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-(4-hydroxyphenyl)acetic acid

Definition

2-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-(4-hydroxyphenyl)acetic acid belongs to the class of organic compounds known as pyrogallols and derivatives. Pyrogallols and derivatives are compounds containing a 1,2,3-trihydroxybenzene moiety. 2-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-(4-hydroxyphenyl)acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(2Z)-3-Hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-(4-hydroxyphenyl)acetate	Generator

Chemical Formula

C₁₈H₁₄O₉

Average Molecular Weight

374.301

Monoisotopic Molecular Weight

374.063782031

IUPAC Name

2-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-(4-hydroxyphenyl)acetic acid

Traditional Name

[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene](4-hydroxyphenyl)acetic acid

CAS Registry Number

Not Available

SMILES

OC1C(C(=O)O\C1=C(/C(O)=O)C1=CC=C(O)C=C1)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C18H14O9/c19-9-3-1-7(2-4-9)13(17(24)25)16-15(23)12(18(26)27-16)8-5-10(20)14(22)11(21)6-8/h1-6,12,15,19-23H,(H,24,25)/b16-13-

InChI Key

FNJRQCFTOAGFAT-SSZFMOIBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrogallols and derivatives. Pyrogallols and derivatives are compounds containing a 1,2,3-trihydroxybenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

Benzenetriols and derivatives

Direct Parent

Pyrogallols and derivatives

Alternative Parents

Substituents

Pyrogallol derivative
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Enol ester
Tetrahydrofuran
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.47 g/L	ALOGPS
logP	2.51	ALOGPS
logP	1.01	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	2.47	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	164.75 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	90.64 m³·mol⁻¹	ChemAxon
Polarizability	34.86 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0163004

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-(4-hydroxyphenyl)acetic acid (CFc000143412)

MOL for CFc000143412 (2-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-(4-hydroxyphenyl)acetic acid)

3D MOL for CFc000143412 (2-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-(4-hydroxyphenyl)acetic acid)

3D SDF for CFc000143412 (2-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-(4-hydroxyphenyl)acetic acid)

3D-SDF for CFc000143412 (2-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-(4-hydroxyphenyl)acetic acid)

PDB for CFc000143412 (2-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-(4-hydroxyphenyl)acetic acid)

3D PDB for CFc000143412 (2-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-(4-hydroxyphenyl)acetic acid)

SMILES for CFc000143412 (2-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-(4-hydroxyphenyl)acetic acid)

INCHI for CFc000143412 (2-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-(4-hydroxyphenyl)acetic acid)

Structure for CFc000143412 (2-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-(4-hydroxyphenyl)acetic acid)

3D Structure for CFc000143412 (2-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-(4-hydroxyphenyl)acetic acid)