ChemFOnt: Showing chemical card for [3,5-dihydroxy-2-(hydroxymethyl)-6-oxooxan-4-yl]oxidanesulfonic acid (CFc000135874)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:09:04 UTC

Chemfont ID

CFc000135874

Molecule Identification

Common Name

[3,5-dihydroxy-2-(hydroxymethyl)-6-oxooxan-4-yl]oxidanesulfonic acid

Definition

[3,5-dihydroxy-2-(hydroxymethyl)-6-oxooxan-4-yl]oxidanesulfonic acid belongs to the class of organic compounds known as gluconolactones. These are polyhydroxy acids containing a gluconolactone molecule, which is characterized by a tetrahydropyran substituted by three hydroxyl groups, one ketone group, and one hydroxymethyl group. Based on a literature review a small amount of articles have been published on [3,5-dihydroxy-2-(hydroxymethyl)-6-oxooxan-4-yl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[3,5-Dihydroxy-2-(hydroxymethyl)-6-oxooxan-4-yl]oxidanesulfonate	Generator
[3,5-Dihydroxy-2-(hydroxymethyl)-6-oxooxan-4-yl]oxidanesulphonate	Generator
[3,5-Dihydroxy-2-(hydroxymethyl)-6-oxooxan-4-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₆H₁₀O₉S

Average Molecular Weight

258.2

Monoisotopic Molecular Weight

258.004553076

IUPAC Name

[3,5-dihydroxy-2-(hydroxymethyl)-6-oxooxan-4-yl]oxidanesulfonic acid

Traditional Name

[3,5-dihydroxy-2-(hydroxymethyl)-6-oxooxan-4-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(=O)C(O)C(OS(O)(=O)=O)C1O

InChI Identifier

InChI=1S/C6H10O9S/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/h2-5,7-9H,1H2,(H,11,12,13)

InChI Key

YPKGXHCNZKNGEA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluconolactones. These are polyhydroxy acids containing a gluconolactone molecule, which is characterized by a tetrahydropyran substituted by three hydroxyl groups, one ketone group, and one hydroxymethyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Gluconolactones

Alternative Parents

Substituents

Gluconolactone
Delta valerolactone
Delta_valerolactone
Oxane
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Secondary alcohol
Lactone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	93.4 g/L	ALOGPS
logP	-2	ALOGPS
logP	-4.6	ChemAxon
logS	-0.44	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	44.77 m³·mol⁻¹	ChemAxon
Polarizability	21.02 Å³	ChemAxon
Number of Rings	1	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

HMDB0155466

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 [3,5-dihydroxy-2-(hydroxymethyl)-6-oxooxan-4-yl]oxidanesulfonic acid (CFc000135874)

MOL for CFc000135874 ([3,5-dihydroxy-2-(hydroxymethyl)-6-oxooxan-4-yl]oxidanesulfonic acid)

3D MOL for CFc000135874 ([3,5-dihydroxy-2-(hydroxymethyl)-6-oxooxan-4-yl]oxidanesulfonic acid)

3D SDF for CFc000135874 ([3,5-dihydroxy-2-(hydroxymethyl)-6-oxooxan-4-yl]oxidanesulfonic acid)

3D-SDF for CFc000135874 ([3,5-dihydroxy-2-(hydroxymethyl)-6-oxooxan-4-yl]oxidanesulfonic acid)

PDB for CFc000135874 ([3,5-dihydroxy-2-(hydroxymethyl)-6-oxooxan-4-yl]oxidanesulfonic acid)

3D PDB for CFc000135874 ([3,5-dihydroxy-2-(hydroxymethyl)-6-oxooxan-4-yl]oxidanesulfonic acid)

SMILES for CFc000135874 ([3,5-dihydroxy-2-(hydroxymethyl)-6-oxooxan-4-yl]oxidanesulfonic acid)

INCHI for CFc000135874 ([3,5-dihydroxy-2-(hydroxymethyl)-6-oxooxan-4-yl]oxidanesulfonic acid)

Structure for CFc000135874 ([3,5-dihydroxy-2-(hydroxymethyl)-6-oxooxan-4-yl]oxidanesulfonic acid)

3D Structure for CFc000135874 ([3,5-dihydroxy-2-(hydroxymethyl)-6-oxooxan-4-yl]oxidanesulfonic acid)