ChemFOnt: Showing chemical card for {5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxyphenyl}oxidanesulfonic acid (CFc000143375)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:20:46 UTC

Chemfont ID

CFc000143375

Molecule Identification

Common Name

{5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxyphenyl}oxidanesulfonic acid

Definition

{5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxyphenyl}oxidanesulfonic acid belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton. Based on a literature review very few articles have been published on {5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxyphenyl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxyphenyl}oxidanesulfonate	Generator
{5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxyphenyl}oxidanesulphonate	Generator
{5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxyphenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₂₁H₂₆O₉S

Average Molecular Weight

454.49

Monoisotopic Molecular Weight

454.129753591

IUPAC Name

{5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxyphenyl}oxidanesulfonic acid

Traditional Name

{5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxyphenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1OC)C1OC(C(C)C1C)C1=CC(OS(O)(=O)=O)=C(O)C=C1

InChI Identifier

InChI=1S/C21H26O9S/c1-11-12(2)20(14-9-17(26-3)21(28-5)18(10-14)27-4)29-19(11)13-6-7-15(22)16(8-13)30-31(23,24)25/h6-12,19-20,22H,1-5H3,(H,23,24,25)

InChI Key

JBABDYVWVSPSIW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

7,7'-epoxylignans

Alternative Parents

Substituents

7,7p-epoxylignan
Dibenzylbutane lignan skeleton
Phenylsulfate
Arylsulfate
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Organic sulfuric acid or derivatives
Tetrahydrofuran
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	0.037 g/L	ALOGPS
logP	1.52	ALOGPS
logP	3.92	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	120.75 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	111.41 m³·mol⁻¹	ChemAxon
Polarizability	45.79 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

HMDB0162967

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 {5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxyphenyl}oxidanesulfonic acid (CFc000143375)

MOL for CFc000143375 ({5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

3D MOL for CFc000143375 ({5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

3D SDF for CFc000143375 ({5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

3D-SDF for CFc000143375 ({5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

PDB for CFc000143375 ({5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

3D PDB for CFc000143375 ({5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

SMILES for CFc000143375 ({5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

INCHI for CFc000143375 ({5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

Structure for CFc000143375 ({5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

3D Structure for CFc000143375 ({5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxyphenyl}oxidanesulfonic acid)