ChemFOnt: Showing chemical card for [(2E)-2-[(2Z)-3-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}prop-2-en-1-ylidene]-4-methoxy-3-(methoxymethylidene)-4-oxobutoxy]sulfonic acid (CFc000160186)

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

CFc000160186

Molecule Identification

Common Name

[(2E)-2-[(2Z)-3-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}prop-2-en-1-ylidene]-4-methoxy-3-(methoxymethylidene)-4-oxobutoxy]sulfonic acid

Definition

[(2E)-2-[(2Z)-3-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}prop-2-en-1-ylidene]-4-methoxy-3-(methoxymethylidene)-4-oxobutoxy]sulfonic acid belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Based on a literature review very few articles have been published on [(2E)-2-[(2Z)-3-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}prop-2-en-1-ylidene]-4-methoxy-3-(methoxymethylidene)-4-oxobutoxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(2E)-2-[(2Z)-3-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}prop-2-en-1-ylidene]-4-methoxy-3-(methoxymethylidene)-4-oxobutoxy]sulfonate	Generator
[(2E)-2-[(2Z)-3-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}prop-2-en-1-ylidene]-4-methoxy-3-(methoxymethylidene)-4-oxobutoxy]sulphonate	Generator
[(2E)-2-[(2Z)-3-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}prop-2-en-1-ylidene]-4-methoxy-3-(methoxymethylidene)-4-oxobutoxy]sulphonic acid	Generator

Chemical Formula

C₂₆H₃₄O₁₀S

Average Molecular Weight

538.61

Monoisotopic Molecular Weight

538.187268469

IUPAC Name

[(2E,3Z)-2-[(2Z)-3-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}prop-2-en-1-ylidene]-4-methoxy-3-(methoxymethylidene)-4-oxobutoxy]sulfonic acid

Traditional Name

(2E,3Z)-2-[(2Z)-3-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1,5-benzodioxepin-7-yl}prop-2-en-1-ylidene]-4-methoxy-3-(methoxymethylidene)-4-oxobutoxysulfonic acid

CAS Registry Number

Not Available

SMILES

[H]C(OC)=C(C(=O)OC)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/C26H34O10S/c1-18(2)12-13-33-24-17-34-22-11-10-19(14-23(22)36-26(24,3)4)8-7-9-20(15-35-37(28,29)30)21(16-31-5)25(27)32-6/h7-12,14,16,24H,13,15,17H2,1-6H3,(H,28,29,30)/b8-7-,20-9-,21-16-

InChI Key

KTJOCGXPPNWEJA-HUGQQNFDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Styrenes

Direct Parent

Styrenes

Alternative Parents

Substituents

Styrene
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Organic sulfuric acid or derivatives
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
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	0.002 g/L	ALOGPS
logP	2.4	ALOGPS
logP	3.7	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	126.82 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	139.77 m³·mol⁻¹	ChemAxon
Polarizability	56.15 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

HMDB0179778

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 [(2E)-2-[(2Z)-3-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}prop-2-en-1-ylidene]-4-methoxy-3-(methoxymethylidene)-4-oxobutoxy]sulfonic acid (CFc000160186)

MOL for CFc000160186 ([(2E)-2-[(2Z)-3-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}prop-2-en-1-ylidene]-4-methoxy-3-(methoxymethylidene)-4-oxobutoxy]sulfonic acid)

3D MOL for CFc000160186 ([(2E)-2-[(2Z)-3-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}prop-2-en-1-ylidene]-4-methoxy-3-(methoxymethylidene)-4-oxobutoxy]sulfonic acid)

3D SDF for CFc000160186 ([(2E)-2-[(2Z)-3-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}prop-2-en-1-ylidene]-4-methoxy-3-(methoxymethylidene)-4-oxobutoxy]sulfonic acid)

3D-SDF for CFc000160186 ([(2E)-2-[(2Z)-3-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}prop-2-en-1-ylidene]-4-methoxy-3-(methoxymethylidene)-4-oxobutoxy]sulfonic acid)

PDB for CFc000160186 ([(2E)-2-[(2Z)-3-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}prop-2-en-1-ylidene]-4-methoxy-3-(methoxymethylidene)-4-oxobutoxy]sulfonic acid)

3D PDB for CFc000160186 ([(2E)-2-[(2Z)-3-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}prop-2-en-1-ylidene]-4-methoxy-3-(methoxymethylidene)-4-oxobutoxy]sulfonic acid)

SMILES for CFc000160186 ([(2E)-2-[(2Z)-3-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}prop-2-en-1-ylidene]-4-methoxy-3-(methoxymethylidene)-4-oxobutoxy]sulfonic acid)

INCHI for CFc000160186 ([(2E)-2-[(2Z)-3-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}prop-2-en-1-ylidene]-4-methoxy-3-(methoxymethylidene)-4-oxobutoxy]sulfonic acid)

Structure for CFc000160186 ([(2E)-2-[(2Z)-3-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}prop-2-en-1-ylidene]-4-methoxy-3-(methoxymethylidene)-4-oxobutoxy]sulfonic acid)

3D Structure for CFc000160186 ([(2E)-2-[(2Z)-3-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}prop-2-en-1-ylidene]-4-methoxy-3-(methoxymethylidene)-4-oxobutoxy]sulfonic acid)