ChemFOnt: Showing chemical card for (4,5,6-trihydroxy-2-oxooxepan-3-yl)oxidanesulfonic acid (CFc000164857)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:56:50 UTC

Chemfont ID

CFc000164857

Molecule Identification

Common Name

(4,5,6-trihydroxy-2-oxooxepan-3-yl)oxidanesulfonic acid

Definition

(4,5,6-trihydroxy-2-oxooxepan-3-yl)oxidanesulfonic acid belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. Based on a literature review a significant number of articles have been published on (4,5,6-trihydroxy-2-oxooxepan-3-yl)oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4,5,6-Trihydroxy-2-oxooxepan-3-yl)oxidanesulfonate	Generator
(4,5,6-Trihydroxy-2-oxooxepan-3-yl)oxidanesulphonate	Generator
(4,5,6-Trihydroxy-2-oxooxepan-3-yl)oxidanesulphonic acid	Generator

Chemical Formula

C₆H₁₀O₉S

Average Molecular Weight

258.2

Monoisotopic Molecular Weight

258.004553076

IUPAC Name

(4,5,6-trihydroxy-2-oxooxepan-3-yl)oxidanesulfonic acid

Traditional Name

(4,5,6-trihydroxy-2-oxooxepan-3-yl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OC1COC(=O)C(OS(O)(=O)=O)C(O)C1O

InChI Identifier

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

InChI Key

LEIBRQXQPZDGGT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Not Available

Direct Parent

Lactones

Alternative Parents

Substituents

Caprolactone
Oxepane
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Secondary alcohol
Lactone
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Alcohol
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
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	98 g/L	ALOGPS
logP	-2	ALOGPS
logP	-4.6	ChemAxon
logS	-0.42	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-3.5	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	2	ChemAxon
Refractivity	44.77 m³·mol⁻¹	ChemAxon
Polarizability	20.57 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

HMDB0184579

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 (4,5,6-trihydroxy-2-oxooxepan-3-yl)oxidanesulfonic acid (CFc000164857)

MOL for CFc000164857 ((4,5,6-trihydroxy-2-oxooxepan-3-yl)oxidanesulfonic acid)

3D MOL for CFc000164857 ((4,5,6-trihydroxy-2-oxooxepan-3-yl)oxidanesulfonic acid)

3D SDF for CFc000164857 ((4,5,6-trihydroxy-2-oxooxepan-3-yl)oxidanesulfonic acid)

3D-SDF for CFc000164857 ((4,5,6-trihydroxy-2-oxooxepan-3-yl)oxidanesulfonic acid)

PDB for CFc000164857 ((4,5,6-trihydroxy-2-oxooxepan-3-yl)oxidanesulfonic acid)

3D PDB for CFc000164857 ((4,5,6-trihydroxy-2-oxooxepan-3-yl)oxidanesulfonic acid)

SMILES for CFc000164857 ((4,5,6-trihydroxy-2-oxooxepan-3-yl)oxidanesulfonic acid)

INCHI for CFc000164857 ((4,5,6-trihydroxy-2-oxooxepan-3-yl)oxidanesulfonic acid)

Structure for CFc000164857 ((4,5,6-trihydroxy-2-oxooxepan-3-yl)oxidanesulfonic acid)

3D Structure for CFc000164857 ((4,5,6-trihydroxy-2-oxooxepan-3-yl)oxidanesulfonic acid)