ChemFOnt: Showing chemical card for {[9-(furan-3-yl)-6-hydroxy-2,6-dimethyl-4,9-dioxonon-2-en-5-yl]oxy}sulfonic acid (CFc000145491)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:24:21 UTC

Chemfont ID

CFc000145491

Molecule Identification

Common Name

{[9-(furan-3-yl)-6-hydroxy-2,6-dimethyl-4,9-dioxonon-2-en-5-yl]oxy}sulfonic acid

Definition

{[9-(furan-3-yl)-6-hydroxy-2,6-dimethyl-4,9-dioxonon-2-en-5-yl]oxy}sulfonic acid belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review very few articles have been published on {[9-(furan-3-yl)-6-hydroxy-2,6-dimethyl-4,9-dioxonon-2-en-5-yl]oxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[9-(furan-3-yl)-6-hydroxy-2,6-dimethyl-4,9-dioxonon-2-en-5-yl]oxy}sulfonate	Generator
{[9-(furan-3-yl)-6-hydroxy-2,6-dimethyl-4,9-dioxonon-2-en-5-yl]oxy}sulphonate	Generator
{[9-(furan-3-yl)-6-hydroxy-2,6-dimethyl-4,9-dioxonon-2-en-5-yl]oxy}sulphonic acid	Generator

Chemical Formula

C₁₅H₂₀O₈S

Average Molecular Weight

360.38

Monoisotopic Molecular Weight

360.087888778

IUPAC Name

{[9-(furan-3-yl)-6-hydroxy-2,6-dimethyl-4,9-dioxonon-2-en-5-yl]oxy}sulfonic acid

Traditional Name

[9-(furan-3-yl)-6-hydroxy-2,6-dimethyl-4,9-dioxonon-2-en-5-yl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CC(=O)C(OS(O)(=O)=O)C(C)(O)CCC(=O)C1=COC=C1

InChI Identifier

InChI=1S/C15H20O8S/c1-10(2)8-13(17)14(23-24(19,20)21)15(3,18)6-4-12(16)11-5-7-22-9-11/h5,7-9,14,18H,4,6H2,1-3H3,(H,19,20,21)

InChI Key

DRARBAWIJIMVLE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Monocyclic monoterpenoid
Aryl ketone
Aryl alkyl ketone
B'-hydroxy-alpha,beta-unsaturated-ketone
Beta-hydroxy ketone
Monosaccharide
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Acryloyl-group
Tertiary alcohol
Alpha,beta-unsaturated ketone
Organic sulfuric acid or derivatives
Heteroaromatic compound
Enone
Furan
Ketone
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
Organooxygen 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	0.18 g/L	ALOGPS
logP	0.16	ALOGPS
logP	-0.32	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	131.11 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	84.71 m³·mol⁻¹	ChemAxon
Polarizability	34.1 Å³	ChemAxon
Number of Rings	1	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

HMDB0165083

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 {[9-(furan-3-yl)-6-hydroxy-2,6-dimethyl-4,9-dioxonon-2-en-5-yl]oxy}sulfonic acid (CFc000145491)

MOL for CFc000145491 ({[9-(furan-3-yl)-6-hydroxy-2,6-dimethyl-4,9-dioxonon-2-en-5-yl]oxy}sulfonic acid)

3D MOL for CFc000145491 ({[9-(furan-3-yl)-6-hydroxy-2,6-dimethyl-4,9-dioxonon-2-en-5-yl]oxy}sulfonic acid)

3D SDF for CFc000145491 ({[9-(furan-3-yl)-6-hydroxy-2,6-dimethyl-4,9-dioxonon-2-en-5-yl]oxy}sulfonic acid)

3D-SDF for CFc000145491 ({[9-(furan-3-yl)-6-hydroxy-2,6-dimethyl-4,9-dioxonon-2-en-5-yl]oxy}sulfonic acid)

PDB for CFc000145491 ({[9-(furan-3-yl)-6-hydroxy-2,6-dimethyl-4,9-dioxonon-2-en-5-yl]oxy}sulfonic acid)

3D PDB for CFc000145491 ({[9-(furan-3-yl)-6-hydroxy-2,6-dimethyl-4,9-dioxonon-2-en-5-yl]oxy}sulfonic acid)

SMILES for CFc000145491 ({[9-(furan-3-yl)-6-hydroxy-2,6-dimethyl-4,9-dioxonon-2-en-5-yl]oxy}sulfonic acid)

INCHI for CFc000145491 ({[9-(furan-3-yl)-6-hydroxy-2,6-dimethyl-4,9-dioxonon-2-en-5-yl]oxy}sulfonic acid)

Structure for CFc000145491 ({[9-(furan-3-yl)-6-hydroxy-2,6-dimethyl-4,9-dioxonon-2-en-5-yl]oxy}sulfonic acid)

3D Structure for CFc000145491 ({[9-(furan-3-yl)-6-hydroxy-2,6-dimethyl-4,9-dioxonon-2-en-5-yl]oxy}sulfonic acid)