ChemFOnt: Showing chemical card for (4E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-7-(sulfooxy)nona-4,8-dienimidic acid (CFc000141959)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:18:35 UTC

Chemfont ID

CFc000141959

Molecule Identification

Common Name

(4E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-7-(sulfooxy)nona-4,8-dienimidic acid

Definition

(4E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-7-(sulfooxy)nona-4,8-dienimidic acid belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Based on a literature review very few articles have been published on (4E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-7-(sulfooxy)nona-4,8-dienimidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4E,8E)-9-(2H-1,3-Benzodioxol-5-yl)-N-(2-methylpropyl)-7-(sulfooxy)nona-4,8-dienimidate	Generator
(4E,8E)-9-(2H-1,3-Benzodioxol-5-yl)-N-(2-methylpropyl)-7-(sulphooxy)nona-4,8-dienimidate	Generator
(4E,8E)-9-(2H-1,3-Benzodioxol-5-yl)-N-(2-methylpropyl)-7-(sulphooxy)nona-4,8-dienimidic acid	Generator

Chemical Formula

C₂₀H₂₇NO₇S

Average Molecular Weight

425.5

Monoisotopic Molecular Weight

425.150823387

IUPAC Name

(4E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-7-(sulfooxy)nona-4,8-dienimidic acid

Traditional Name

(4E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-7-(sulfooxy)nona-4,8-dienimidic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCC(O)=NCC(C)C)=C(\[H])CC(OS(O)(=O)=O)C(\[H])=C(/[H])C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C20H27NO7S/c1-15(2)13-21-20(22)7-5-3-4-6-17(28-29(23,24)25)10-8-16-9-11-18-19(12-16)27-14-26-18/h3-4,8-12,15,17H,5-7,13-14H2,1-2H3,(H,21,22)(H,23,24,25)/b4-3+,10-8+

InChI Key

NZLYXIOBGMTCLO-FJMRRMLCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Styrene
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Organic sulfuric acid or derivatives
Organic 1,3-dipolar compound
Oxacycle
Acetal
Carboximidic acid derivative
Carboximidic acid
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen 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	0.014 g/L	ALOGPS
logP	0.79	ALOGPS
logP	2.62	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	6.22	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	114.65 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	110.06 m³·mol⁻¹	ChemAxon
Polarizability	44.77 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0161551

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 (4E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-7-(sulfooxy)nona-4,8-dienimidic acid (CFc000141959)

MOL for CFc000141959 ((4E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-7-(sulfooxy)nona-4,8-dienimidic acid)

3D MOL for CFc000141959 ((4E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-7-(sulfooxy)nona-4,8-dienimidic acid)

3D SDF for CFc000141959 ((4E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-7-(sulfooxy)nona-4,8-dienimidic acid)

3D-SDF for CFc000141959 ((4E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-7-(sulfooxy)nona-4,8-dienimidic acid)

PDB for CFc000141959 ((4E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-7-(sulfooxy)nona-4,8-dienimidic acid)

3D PDB for CFc000141959 ((4E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-7-(sulfooxy)nona-4,8-dienimidic acid)

SMILES for CFc000141959 ((4E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-7-(sulfooxy)nona-4,8-dienimidic acid)

INCHI for CFc000141959 ((4E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-7-(sulfooxy)nona-4,8-dienimidic acid)

Structure for CFc000141959 ((4E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-7-(sulfooxy)nona-4,8-dienimidic acid)

3D Structure for CFc000141959 ((4E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-7-(sulfooxy)nona-4,8-dienimidic acid)