ChemFOnt: Showing chemical card for {[3,3'-dihydroxy-6'-(hydroxymethyl)-4,4'-dioxo-4H,4'H-[2,2'-bipyran]-6-yl]methoxy}sulfonic acid (CFc000149621)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:31:36 UTC

Chemfont ID

CFc000149621

Molecule Identification

Common Name

{[3,3'-dihydroxy-6'-(hydroxymethyl)-4,4'-dioxo-4H,4'H-[2,2'-bipyran]-6-yl]methoxy}sulfonic acid

Definition

{[3,3'-dihydroxy-6'-(hydroxymethyl)-4,4'-dioxo-4H,4'H-[2,2'-bipyran]-6-yl]methoxy}sulfonic acid belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. Based on a literature review very few articles have been published on {[3,3'-dihydroxy-6'-(hydroxymethyl)-4,4'-dioxo-4H,4'H-[2,2'-bipyran]-6-yl]methoxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[3,3'-dihydroxy-6'-(hydroxymethyl)-4,4'-dioxo-4H,4'H-[2,2'-bipyran]-6-yl]methoxy}sulfonate	Generator
{[3,3'-dihydroxy-6'-(hydroxymethyl)-4,4'-dioxo-4H,4'H-[2,2'-bipyran]-6-yl]methoxy}sulphonate	Generator
{[3,3'-dihydroxy-6'-(hydroxymethyl)-4,4'-dioxo-4H,4'H-[2,2'-bipyran]-6-yl]methoxy}sulphonic acid	Generator

Chemical Formula

C₁₂H₁₀O₁₁S

Average Molecular Weight

362.26

Monoisotopic Molecular Weight

361.994382316

IUPAC Name

{[3,3'-dihydroxy-6'-(hydroxymethyl)-4,4'-dioxo-4H,4'H-[2,2'-bipyran]-6-yl]methoxy}sulfonic acid

Traditional Name

[3,3'-dihydroxy-6'-(hydroxymethyl)-4,4'-dioxo-[2,2'-bipyran]-6-yl]methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

OCC1=CC(=O)C(O)=C(O1)C1=C(O)C(=O)C=C(COS(O)(=O)=O)O1

InChI Identifier

InChI=1S/C12H10O11S/c13-3-5-1-7(14)9(16)11(22-5)12-10(17)8(15)2-6(23-12)4-21-24(18,19)20/h1-2,13,16-17H,3-4H2,(H,18,19,20)

InChI Key

YSOREHGMXUEGBU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Pyranones and derivatives

Alternative Parents

Substituents

Pyranone
Sulfuric acid monoester
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Organic sulfuric acid or derivatives
Heteroaromatic compound
Cyclic ketone
Oxacycle
Alcohol
Aromatic alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organooxygen compound
Organic oxygen compound
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	0.69 g/L	ALOGPS
logP	-0.56	ALOGPS
logP	-3.3	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	176.89 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	80.7 m³·mol⁻¹	ChemAxon
Polarizability	31.04 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0169213

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 {[3,3'-dihydroxy-6'-(hydroxymethyl)-4,4'-dioxo-4H,4'H-[2,2'-bipyran]-6-yl]methoxy}sulfonic acid (CFc000149621)

MOL for CFc000149621 ({[3,3'-dihydroxy-6'-(hydroxymethyl)-4,4'-dioxo-4H,4'H-[2,2'-bipyran]-6-yl]methoxy}sulfonic acid)

3D MOL for CFc000149621 ({[3,3'-dihydroxy-6'-(hydroxymethyl)-4,4'-dioxo-4H,4'H-[2,2'-bipyran]-6-yl]methoxy}sulfonic acid)

3D SDF for CFc000149621 ({[3,3'-dihydroxy-6'-(hydroxymethyl)-4,4'-dioxo-4H,4'H-[2,2'-bipyran]-6-yl]methoxy}sulfonic acid)

3D-SDF for CFc000149621 ({[3,3'-dihydroxy-6'-(hydroxymethyl)-4,4'-dioxo-4H,4'H-[2,2'-bipyran]-6-yl]methoxy}sulfonic acid)

PDB for CFc000149621 ({[3,3'-dihydroxy-6'-(hydroxymethyl)-4,4'-dioxo-4H,4'H-[2,2'-bipyran]-6-yl]methoxy}sulfonic acid)

3D PDB for CFc000149621 ({[3,3'-dihydroxy-6'-(hydroxymethyl)-4,4'-dioxo-4H,4'H-[2,2'-bipyran]-6-yl]methoxy}sulfonic acid)

SMILES for CFc000149621 ({[3,3'-dihydroxy-6'-(hydroxymethyl)-4,4'-dioxo-4H,4'H-[2,2'-bipyran]-6-yl]methoxy}sulfonic acid)

INCHI for CFc000149621 ({[3,3'-dihydroxy-6'-(hydroxymethyl)-4,4'-dioxo-4H,4'H-[2,2'-bipyran]-6-yl]methoxy}sulfonic acid)

Structure for CFc000149621 ({[3,3'-dihydroxy-6'-(hydroxymethyl)-4,4'-dioxo-4H,4'H-[2,2'-bipyran]-6-yl]methoxy}sulfonic acid)

3D Structure for CFc000149621 ({[3,3'-dihydroxy-6'-(hydroxymethyl)-4,4'-dioxo-4H,4'H-[2,2'-bipyran]-6-yl]methoxy}sulfonic acid)