ChemFOnt: Showing chemical card for (3E,5Z)-6-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}-2-(methoxymethylidene)-3-[(sulfooxy)methyl]hexa-3,5-dienoic acid (CFc000160189)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:48:36 UTC

Chemfont ID

CFc000160189

Molecule Identification

Common Name

(3E,5Z)-6-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}-2-(methoxymethylidene)-3-[(sulfooxy)methyl]hexa-3,5-dienoic acid

Definition

(3E,5Z)-6-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}-2-(methoxymethylidene)-3-[(sulfooxy)methyl]hexa-3,5-dienoic acid belongs to the class of organic compounds known as sulfated fatty acids. These are fatty acids containing linked to a sulfate group linked to its tail. Based on a literature review very few articles have been published on (3E,5Z)-6-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}-2-(methoxymethylidene)-3-[(sulfooxy)methyl]hexa-3,5-dienoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3E,5Z)-6-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}-2-(methoxymethylidene)-3-[(sulfooxy)methyl]hexa-3,5-dienoate	Generator
(3E,5Z)-6-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}-2-(methoxymethylidene)-3-[(sulphooxy)methyl]hexa-3,5-dienoate	Generator
(3E,5Z)-6-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}-2-(methoxymethylidene)-3-[(sulphooxy)methyl]hexa-3,5-dienoic acid	Generator

Chemical Formula

C₂₅H₃₂O₁₀S

Average Molecular Weight

524.58

Monoisotopic Molecular Weight

524.171618404

IUPAC Name

(2Z,3E,5Z)-6-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}-2-(methoxymethylidene)-3-[(sulfooxy)methyl]hexa-3,5-dienoic acid

Traditional Name

(2Z,3E,5Z)-6-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1,5-benzodioxepin-7-yl}-2-(methoxymethylidene)-3-[(sulfooxy)methyl]hexa-3,5-dienoic acid

CAS Registry Number

Not Available

SMILES

[H]C(OC)=C(C(O)=O)C(\COS(O)(=O)=O)=C(\[H])/C(/[H])=C(/[H])C1=CC2=C(OCC(OCC=C(C)C)C(C)(C)O2)C=C1

InChI Identifier

InChI=1S/C25H32O10S/c1-17(2)11-12-32-23-16-33-21-10-9-18(13-22(21)35-25(23,3)4)7-6-8-19(14-34-36(28,29)30)20(15-31-5)24(26)27/h6-11,13,15,23H,12,14,16H2,1-5H3,(H,26,27)(H,28,29,30)/b7-6-,19-8-,20-15-

InChI Key

ZKJRGGLMKQGPLR-LIMLJDDLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfated fatty acids. These are fatty acids containing linked to a sulfate group linked to its tail.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Sulfated fatty acids

Alternative Parents

Substituents

Sulfated fatty acid
Medium-chain fatty acid
Styrene
Heterocyclic fatty acid
Branched fatty acid
Alkyl aryl ether
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Unsaturated fatty acid
Sulfate-ester
Sulfuric acid monoester
Vinylogous ester
Organic sulfuric acid or derivatives
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	0.0034 g/L	ALOGPS
logP	2.04	ALOGPS
logP	3.32	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	137.82 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	135 m³·mol⁻¹	ChemAxon
Polarizability	54.46 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0179781

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 (3E,5Z)-6-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}-2-(methoxymethylidene)-3-[(sulfooxy)methyl]hexa-3,5-dienoic acid (CFc000160189)

MOL for CFc000160189 ((3E,5Z)-6-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}-2-(methoxymethylidene)-3-[(sulfooxy)methyl]hexa-3,5-dienoic acid)

3D MOL for CFc000160189 ((3E,5Z)-6-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}-2-(methoxymethylidene)-3-[(sulfooxy)methyl]hexa-3,5-dienoic acid)

3D SDF for CFc000160189 ((3E,5Z)-6-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}-2-(methoxymethylidene)-3-[(sulfooxy)methyl]hexa-3,5-dienoic acid)

3D-SDF for CFc000160189 ((3E,5Z)-6-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}-2-(methoxymethylidene)-3-[(sulfooxy)methyl]hexa-3,5-dienoic acid)

PDB for CFc000160189 ((3E,5Z)-6-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}-2-(methoxymethylidene)-3-[(sulfooxy)methyl]hexa-3,5-dienoic acid)

3D PDB for CFc000160189 ((3E,5Z)-6-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}-2-(methoxymethylidene)-3-[(sulfooxy)methyl]hexa-3,5-dienoic acid)

SMILES for CFc000160189 ((3E,5Z)-6-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}-2-(methoxymethylidene)-3-[(sulfooxy)methyl]hexa-3,5-dienoic acid)

INCHI for CFc000160189 ((3E,5Z)-6-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}-2-(methoxymethylidene)-3-[(sulfooxy)methyl]hexa-3,5-dienoic acid)

Structure for CFc000160189 ((3E,5Z)-6-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}-2-(methoxymethylidene)-3-[(sulfooxy)methyl]hexa-3,5-dienoic acid)

3D Structure for CFc000160189 ((3E,5Z)-6-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}-2-(methoxymethylidene)-3-[(sulfooxy)methyl]hexa-3,5-dienoic acid)