ChemFOnt: Showing chemical card for 2-(4-hydroxyphenyl)-2-[(2Z)-5-oxo-3-(sulfooxy)-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]acetic acid (CFc000143427)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:20:51 UTC

Chemfont ID

CFc000143427

Molecule Identification

Common Name

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

Definition

2-(4-hydroxyphenyl)-2-[(2Z)-5-oxo-3-(sulfooxy)-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]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-(4-hydroxyphenyl)-2-[(2Z)-5-oxo-3-(sulfooxy)-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(4-Hydroxyphenyl)-2-[(2Z)-5-oxo-3-(sulfooxy)-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]acetate	Generator
2-(4-Hydroxyphenyl)-2-[(2Z)-5-oxo-3-(sulphooxy)-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]acetate	Generator
2-(4-Hydroxyphenyl)-2-[(2Z)-5-oxo-3-(sulphooxy)-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]acetic acid	Generator

Chemical Formula

C₁₈H₁₄O₁₂S

Average Molecular Weight

454.36

Monoisotopic Molecular Weight

454.020597065

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC(=O)C(=C1/OC(=O)C(C1OS(O)(=O)=O)C1=CC(O)=C(O)C(O)=C1)\C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C18H14O12S/c19-9-3-1-7(2-4-9)12(17(23)24)15-16(30-31(26,27)28)13(18(25)29-15)8-5-10(20)14(22)11(21)6-8/h1-6,13,16,19-22H,(H,23,24)(H,26,27,28)/b15-12-

InChI Key

UFIYGKXMTCLIOD-QINSGFPZSA-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
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Tetrahydrofuran
Organic sulfuric acid or derivatives
Enol ester
Lactone
Carboxylic acid ester
Carboxylic acid derivative
Polyol
Carboxylic acid
Organoheterocyclic compound
Oxacycle
Carbonyl group
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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	0.97 g/L	ALOGPS
logP	0.66	ALOGPS
logP	1.06	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	208.12 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	100.63 m³·mol⁻¹	ChemAxon
Polarizability	39.58 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0163019

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-(4-hydroxyphenyl)-2-[(2Z)-5-oxo-3-(sulfooxy)-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]acetic acid (CFc000143427)

MOL for CFc000143427 (2-(4-hydroxyphenyl)-2-[(2Z)-5-oxo-3-(sulfooxy)-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]acetic acid)

3D MOL for CFc000143427 (2-(4-hydroxyphenyl)-2-[(2Z)-5-oxo-3-(sulfooxy)-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]acetic acid)

3D SDF for CFc000143427 (2-(4-hydroxyphenyl)-2-[(2Z)-5-oxo-3-(sulfooxy)-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]acetic acid)

3D-SDF for CFc000143427 (2-(4-hydroxyphenyl)-2-[(2Z)-5-oxo-3-(sulfooxy)-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]acetic acid)

PDB for CFc000143427 (2-(4-hydroxyphenyl)-2-[(2Z)-5-oxo-3-(sulfooxy)-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]acetic acid)

3D PDB for CFc000143427 (2-(4-hydroxyphenyl)-2-[(2Z)-5-oxo-3-(sulfooxy)-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]acetic acid)

SMILES for CFc000143427 (2-(4-hydroxyphenyl)-2-[(2Z)-5-oxo-3-(sulfooxy)-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]acetic acid)

INCHI for CFc000143427 (2-(4-hydroxyphenyl)-2-[(2Z)-5-oxo-3-(sulfooxy)-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]acetic acid)

Structure for CFc000143427 (2-(4-hydroxyphenyl)-2-[(2Z)-5-oxo-3-(sulfooxy)-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]acetic acid)

3D Structure for CFc000143427 (2-(4-hydroxyphenyl)-2-[(2Z)-5-oxo-3-(sulfooxy)-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]acetic acid)