ChemFOnt: Showing chemical card for {4-[4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl}oxidanesulfonic acid (CFc000151859)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:35:18 UTC

Chemfont ID

CFc000151859

Molecule Identification

Common Name

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

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₂₀H₂₄O₉S

Average Molecular Weight

440.46

Monoisotopic Molecular Weight

440.114103527

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H24O9S/c1-11-18(12-6-8-15(17(9-12)27-4)29-30(23,24)25)28-19(20(11,2)22)13-5-7-14(21)16(10-13)26-3/h5-11,18-19,21-22H,1-4H3,(H,23,24,25)

InChI Key

IRSUKFLDLMGOCJ-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
Furanoid lignan
7,7p-epoxylignan
Tetrahydrofuran lignan
Dibenzylbutane lignan skeleton
Phenylsulfate
Glycosyl compound
C-glycosyl compound
Arylsulfate
Methoxyphenol
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Tetrahydrofuran
Tertiary alcohol
Organic sulfuric acid or derivatives
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	0.23 g/L	ALOGPS
logP	1.43	ALOGPS
logP	0.38	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	131.75 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	106.37 m³·mol⁻¹	ChemAxon
Polarizability	42.85 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0171451

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-[4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl}oxidanesulfonic acid (CFc000151859)

MOL for CFc000151859 ({4-[4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D MOL for CFc000151859 ({4-[4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D SDF for CFc000151859 ({4-[4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D-SDF for CFc000151859 ({4-[4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

PDB for CFc000151859 ({4-[4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D PDB for CFc000151859 ({4-[4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

SMILES for CFc000151859 ({4-[4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

INCHI for CFc000151859 ({4-[4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

Structure for CFc000151859 ({4-[4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D Structure for CFc000151859 ({4-[4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)