ChemFOnt: Showing chemical card for {2-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-6-oxooxan-4-yl}oxidanesulfonic acid (CFc000112127)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:32:09 UTC

Chemfont ID

CFc000112127

Molecule Identification

Common Name

{2-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-6-oxooxan-4-yl}oxidanesulfonic acid

Definition

{2-[2-(2h-1,3-benzodioxol-5-yl)ethyl]-6-oxooxan-4-yl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 6-[2-(2h-1,3-benzodioxol-5-yl)ethyl]-4-hydroxyoxan-2-one. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-secondary-alcohol reaction. This sulfation-of-secondary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{2-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-6-oxooxan-4-yl}oxidanesulfonate	Generator
{2-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-6-oxooxan-4-yl}oxidanesulphonate	Generator
{2-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-6-oxooxan-4-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₄H₁₆O₈S

Average Molecular Weight

344.33

Monoisotopic Molecular Weight

344.056588649

IUPAC Name

{2-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-6-oxooxan-4-yl}oxidanesulfonic acid

Traditional Name

{2-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-6-oxooxan-4-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)OC1CC(CCC2=CC3=C(OCO3)C=C2)OC(=O)C1

InChI Identifier

InChI=1S/C14H16O8S/c15-14-7-11(22-23(16,17)18)6-10(21-14)3-1-9-2-4-12-13(5-9)20-8-19-12/h2,4-5,10-11H,1,3,6-8H2,(H,16,17,18)

InChI Key

LLRSUDZMEKGEFQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Delta valerolactone
Delta_valerolactone
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Organic sulfuric acid or derivatives
Carboxylic acid ester
Lactone
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0131718)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.42 g/L	ALOGPS
logP	-0.49	ALOGPS
logP	1.49	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	108.36 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	75.78 m³·mol⁻¹	ChemAxon
Polarizability	33.21 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0131718

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-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-6-oxooxan-4-yl}oxidanesulfonic acid (CFc000112127)

MOL for CFc000112127 ({2-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-6-oxooxan-4-yl}oxidanesulfonic acid)

3D MOL for CFc000112127 ({2-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-6-oxooxan-4-yl}oxidanesulfonic acid)

3D SDF for CFc000112127 ({2-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-6-oxooxan-4-yl}oxidanesulfonic acid)

3D-SDF for CFc000112127 ({2-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-6-oxooxan-4-yl}oxidanesulfonic acid)

PDB for CFc000112127 ({2-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-6-oxooxan-4-yl}oxidanesulfonic acid)

3D PDB for CFc000112127 ({2-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-6-oxooxan-4-yl}oxidanesulfonic acid)

SMILES for CFc000112127 ({2-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-6-oxooxan-4-yl}oxidanesulfonic acid)

INCHI for CFc000112127 ({2-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-6-oxooxan-4-yl}oxidanesulfonic acid)

Structure for CFc000112127 ({2-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-6-oxooxan-4-yl}oxidanesulfonic acid)

3D Structure for CFc000112127 ({2-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-6-oxooxan-4-yl}oxidanesulfonic acid)