ChemFOnt: Showing chemical card for {2-[(6-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,5-dihydroxyoxan-4-yl}oxidanesulfonic acid (CFc000131513)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:01:40 UTC

Chemfont ID

CFc000131513

Molecule Identification

Common Name

{2-[(6-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,5-dihydroxyoxan-4-yl}oxidanesulfonic acid

Definition

{2-[(6-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,5-dihydroxyoxan-4-yl}oxidanesulfonic acid belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Based on a literature review very few articles have been published on {2-[(6-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,5-dihydroxyoxan-4-yl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{2-[(6-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,5-dihydroxyoxan-4-yl}oxidanesulfonate	Generator
{2-[(6-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,5-dihydroxyoxan-4-yl}oxidanesulphonate	Generator
{2-[(6-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,5-dihydroxyoxan-4-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₃₀H₃₆O₁₇S

Average Molecular Weight

700.66

Monoisotopic Molecular Weight

700.167320873

IUPAC Name

{2-[(6-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,5-dihydroxyoxan-4-yl}oxidanesulfonic acid

Traditional Name

{2-[(6-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,5-dihydroxyoxan-4-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(CCCOC2OC(COC3OCC(O)C(OS(O)(=O)=O)C3O)C(O)C(O)C2O)=CC2=C1OC(=C2)C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C30H36O17S/c1-39-21-8-14(7-16-10-19(45-27(16)21)15-4-5-18-20(9-15)44-13-43-18)3-2-6-40-30-25(34)24(33)23(32)22(46-30)12-42-29-26(35)28(17(31)11-41-29)47-48(36,37)38/h4-5,7-10,17,22-26,28-35H,2-3,6,11-13H2,1H3,(H,36,37,38)

InChI Key

ZORWOGXGAGZHRE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Lignan glycoside
Neolignan skeleton
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzodioxole
Benzofuran
Anisole
Alkyl aryl ether
Fatty acyl
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Furan
Organic sulfuric acid or derivatives
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Ether
Acetal
Oxacycle
Polyol
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
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	1.07 g/L	ALOGPS
logP	0.7	ALOGPS
logP	-1.6	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	242.5 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	157.17 m³·mol⁻¹	ChemAxon
Polarizability	70.23 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0151104

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 {2-[(6-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,5-dihydroxyoxan-4-yl}oxidanesulfonic acid (CFc000131513)

MOL for CFc000131513 ({2-[(6-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,5-dihydroxyoxan-4-yl}oxidanesulfonic acid)

3D MOL for CFc000131513 ({2-[(6-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,5-dihydroxyoxan-4-yl}oxidanesulfonic acid)

3D SDF for CFc000131513 ({2-[(6-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,5-dihydroxyoxan-4-yl}oxidanesulfonic acid)

3D-SDF for CFc000131513 ({2-[(6-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,5-dihydroxyoxan-4-yl}oxidanesulfonic acid)

PDB for CFc000131513 ({2-[(6-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,5-dihydroxyoxan-4-yl}oxidanesulfonic acid)

3D PDB for CFc000131513 ({2-[(6-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,5-dihydroxyoxan-4-yl}oxidanesulfonic acid)

SMILES for CFc000131513 ({2-[(6-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,5-dihydroxyoxan-4-yl}oxidanesulfonic acid)

INCHI for CFc000131513 ({2-[(6-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,5-dihydroxyoxan-4-yl}oxidanesulfonic acid)

Structure for CFc000131513 ({2-[(6-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,5-dihydroxyoxan-4-yl}oxidanesulfonic acid)

3D Structure for CFc000131513 ({2-[(6-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,5-dihydroxyoxan-4-yl}oxidanesulfonic acid)