ChemFOnt: Showing chemical card for {4-[3-(hydroxymethyl)-7-methoxy-5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonic acid (CFc000129946)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:59:10 UTC

Chemfont ID

CFc000129946

Molecule Identification

Common Name

{4-[3-(hydroxymethyl)-7-methoxy-5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonic acid

Definition

{4-[3-(hydroxymethyl)-7-methoxy-5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}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 {4-[3-(hydroxymethyl)-7-methoxy-5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{4-[3-(hydroxymethyl)-7-methoxy-5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonate	Generator
{4-[3-(hydroxymethyl)-7-methoxy-5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulphonate	Generator
{4-[3-(hydroxymethyl)-7-methoxy-5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₂₁H₂₂O₁₀S

Average Molecular Weight

466.46

Monoisotopic Molecular Weight

466.093368082

IUPAC Name

{4-[3-(hydroxymethyl)-7-methoxy-5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonic acid

Traditional Name

{4-[3-(hydroxymethyl)-7-methoxy-5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=CC2=C(OC(C2CO)C2=CC(OC)=C(OS(O)(=O)=O)C=C2)C(OC)=C1)C(=O)OC

InChI Identifier

InChI=1S/C21H22O10S/c1-27-17-10-13(5-6-16(17)31-32(24,25)26)20-15(11-22)14-8-12(4-7-19(23)29-3)9-18(28-2)21(14)30-20/h4-10,15,20,22H,11H2,1-3H3,(H,24,25,26)/b7-4+

InChI Key

GSENEIVPNPUCBA-QPJJXVBHSA-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
Neolignan skeleton
Coumaric acid or derivatives
Phenylsulfate
Arylsulfate
Benzofuran
Coumaran
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Fatty acid ester
Alkyl aryl ether
Sulfuric acid ester
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Alpha,beta-unsaturated carboxylic ester
Organic sulfuric acid or derivatives
Enoate ester
Methyl ester
Carboxylic acid ester
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Oxacycle
Primary alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149537)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.044 g/L	ALOGPS
logP	0.36	ALOGPS
logP	0.016	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	137.82 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	113.09 m³·mol⁻¹	ChemAxon
Polarizability	46.23 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

HMDB0149537

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-[3-(hydroxymethyl)-7-methoxy-5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonic acid (CFc000129946)

MOL for CFc000129946 ({4-[3-(hydroxymethyl)-7-methoxy-5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D MOL for CFc000129946 ({4-[3-(hydroxymethyl)-7-methoxy-5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D SDF for CFc000129946 ({4-[3-(hydroxymethyl)-7-methoxy-5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D-SDF for CFc000129946 ({4-[3-(hydroxymethyl)-7-methoxy-5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

PDB for CFc000129946 ({4-[3-(hydroxymethyl)-7-methoxy-5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D PDB for CFc000129946 ({4-[3-(hydroxymethyl)-7-methoxy-5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

SMILES for CFc000129946 ({4-[3-(hydroxymethyl)-7-methoxy-5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

INCHI for CFc000129946 ({4-[3-(hydroxymethyl)-7-methoxy-5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

Structure for CFc000129946 ({4-[3-(hydroxymethyl)-7-methoxy-5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D Structure for CFc000129946 ({4-[3-(hydroxymethyl)-7-methoxy-5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)