ChemFOnt: Showing chemical card for {4-[3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3,6-dioxo-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl}oxidanesulfonic acid (CFc000147914)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:28:31 UTC

Chemfont ID

CFc000147914

Molecule Identification

Common Name

{4-[3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3,6-dioxo-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl}oxidanesulfonic acid

Definition

{4-[3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3,6-dioxo-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl}oxidanesulfonic acid belongs to the class of organic compounds known as lignan lactones. These are lignans that contain a lactone moiety. They include 1-aryltetralin lactones, dibenzylbutyrolactone lignans, and podophyllotoxins, among others. Based on a literature review very few articles have been published on {4-[3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3,6-dioxo-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{4-[3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3,6-dioxo-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl}oxidanesulfonate	Generator
{4-[3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3,6-dioxo-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl}oxidanesulphonate	Generator
{4-[3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3,6-dioxo-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₂₀H₁₈O₁₂S

Average Molecular Weight

482.41

Monoisotopic Molecular Weight

482.051897194

IUPAC Name

{4-[3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3,6-dioxo-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl}oxidanesulfonic acid

Traditional Name

{4-[3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3,6-dioxo-dihydro-1H-furo[3,4-c]furan-1-yl]-2-methoxyphenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1OC(=O)C2C(OC(=O)C12O)C1=CC(OC)=C(OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C20H18O12S/c1-28-13-8-10(3-5-11(13)21)17-20(24)15(18(22)31-17)16(30-19(20)23)9-4-6-12(14(7-9)29-2)32-33(25,26)27/h3-8,15-17,21,24H,1-2H3,(H,25,26,27)

InChI Key

TUDYFLGZIQSYIG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan lactones. These are lignans that contain a lactone moiety. They include 1-aryltetralin lactones, dibenzylbutyrolactone lignans, and podophyllotoxins, among others.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan lactones

Sub Class

Not Available

Direct Parent

Lignan lactones

Alternative Parents

Substituents

Lignan lactone
Furanoid lignan
Furofuran lignan skeleton
Phenylsulfate
Methoxyphenol
Arylsulfate
Anisole
Phenoxy compound
Furofuran
Phenol ether
Methoxybenzene
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Gamma butyrolactone
Tetrahydrofuran
Tertiary alcohol
Organic sulfuric acid or derivatives
Carboxylic acid ester
Lactone
Ether
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.76 g/L	ALOGPS
logP	0.66	ALOGPS
logP	1.03	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	175.12 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	105.94 m³·mol⁻¹	ChemAxon
Polarizability	43.28 Å³	ChemAxon
Number of Rings	4	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

HMDB0167506

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-[3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3,6-dioxo-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl}oxidanesulfonic acid (CFc000147914)

MOL for CFc000147914 ({4-[3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3,6-dioxo-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D MOL for CFc000147914 ({4-[3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3,6-dioxo-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D SDF for CFc000147914 ({4-[3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3,6-dioxo-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D-SDF for CFc000147914 ({4-[3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3,6-dioxo-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl}oxidanesulfonic acid)

PDB for CFc000147914 ({4-[3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3,6-dioxo-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D PDB for CFc000147914 ({4-[3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3,6-dioxo-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl}oxidanesulfonic acid)

SMILES for CFc000147914 ({4-[3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3,6-dioxo-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl}oxidanesulfonic acid)

INCHI for CFc000147914 ({4-[3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3,6-dioxo-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl}oxidanesulfonic acid)

Structure for CFc000147914 ({4-[3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3,6-dioxo-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D Structure for CFc000147914 ({4-[3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3,6-dioxo-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl}oxidanesulfonic acid)