ChemFOnt: Showing chemical card for {4-[5-(3,4-dimethoxyphenyl)-3-hydroxy-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenyl}oxidanesulfonic acid (CFc000143391)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:20:47 UTC

Chemfont ID

CFc000143391

Molecule Identification

Common Name

{4-[5-(3,4-dimethoxyphenyl)-3-hydroxy-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenyl}oxidanesulfonic acid

Definition

{4-[5-(3,4-dimethoxyphenyl)-3-hydroxy-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenyl}oxidanesulfonic acid belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Based on a literature review very few articles have been published on {4-[5-(3,4-dimethoxyphenyl)-3-hydroxy-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenyl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{4-[5-(3,4-dimethoxyphenyl)-3-hydroxy-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenyl}oxidanesulfonate	Generator
{4-[5-(3,4-dimethoxyphenyl)-3-hydroxy-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenyl}oxidanesulphonate	Generator
{4-[5-(3,4-dimethoxyphenyl)-3-hydroxy-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₂₂H₂₈O₁₀S

Average Molecular Weight

484.52

Monoisotopic Molecular Weight

484.140318276

IUPAC Name

{4-[5-(3,4-dimethoxyphenyl)-3-hydroxy-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenyl}oxidanesulfonic acid

Traditional Name

{4-[5-(3,4-dimethoxyphenyl)-3-hydroxy-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1OS(O)(=O)=O)C1OC(C(C)C1(C)O)C1=CC(OC)=C(OC)C=C1

InChI Identifier

InChI=1S/C22H28O10S/c1-12-19(13-7-8-15(27-3)16(9-13)28-4)31-21(22(12,2)23)14-10-17(29-5)20(18(11-14)30-6)32-33(24,25)26/h7-12,19,21,23H,1-6H3,(H,24,25,26)

InChI Key

HJQUREONOLBCTH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Tetrahydrofuran lignan
7,7p-epoxylignan
Furanoid lignan
Dibenzylbutane lignan skeleton
C-glycosyl compound
Phenylsulfate
Glycosyl compound
M-dimethoxybenzene
O-dimethoxybenzene
Dimethoxybenzene
Arylsulfate
Methoxybenzene
Phenoxy compound
Phenol ether
Anisole
Alkyl aryl ether
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Tetrahydrofuran
Tertiary alcohol
Organic sulfuric acid or derivatives
Ether
Organoheterocyclic compound
Dialkyl ether
Oxacycle
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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	0.078 g/L	ALOGPS
logP	1.65	ALOGPS
logP	0.37	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	129.98 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	117.32 m³·mol⁻¹	ChemAxon
Polarizability	47.75 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0162983

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-(3,4-dimethoxyphenyl)-3-hydroxy-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenyl}oxidanesulfonic acid (CFc000143391)

MOL for CFc000143391 ({4-[5-(3,4-dimethoxyphenyl)-3-hydroxy-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenyl}oxidanesulfonic acid)

3D MOL for CFc000143391 ({4-[5-(3,4-dimethoxyphenyl)-3-hydroxy-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenyl}oxidanesulfonic acid)

3D SDF for CFc000143391 ({4-[5-(3,4-dimethoxyphenyl)-3-hydroxy-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenyl}oxidanesulfonic acid)

3D-SDF for CFc000143391 ({4-[5-(3,4-dimethoxyphenyl)-3-hydroxy-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenyl}oxidanesulfonic acid)

PDB for CFc000143391 ({4-[5-(3,4-dimethoxyphenyl)-3-hydroxy-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenyl}oxidanesulfonic acid)

3D PDB for CFc000143391 ({4-[5-(3,4-dimethoxyphenyl)-3-hydroxy-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenyl}oxidanesulfonic acid)

SMILES for CFc000143391 ({4-[5-(3,4-dimethoxyphenyl)-3-hydroxy-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenyl}oxidanesulfonic acid)

INCHI for CFc000143391 ({4-[5-(3,4-dimethoxyphenyl)-3-hydroxy-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenyl}oxidanesulfonic acid)

Structure for CFc000143391 ({4-[5-(3,4-dimethoxyphenyl)-3-hydroxy-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenyl}oxidanesulfonic acid)

3D Structure for CFc000143391 ({4-[5-(3,4-dimethoxyphenyl)-3-hydroxy-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenyl}oxidanesulfonic acid)