ChemFOnt: Showing chemical card for {[(2E)-3-{3-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]oxiran-2-yl}but-2-en-1-yl]oxy}sulfonic acid (CFc000136863)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:10:41 UTC

Chemfont ID

CFc000136863

Molecule Identification

Common Name

{[(2E)-3-{3-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]oxiran-2-yl}but-2-en-1-yl]oxy}sulfonic acid

Definition

{[(2E)-3-{3-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]oxiran-2-yl}but-2-en-1-yl]oxy}sulfonic acid belongs to the class of organic compounds known as retinoids. These are oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof. Based on a literature review very few articles have been published on {[(2E)-3-{3-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]oxiran-2-yl}but-2-en-1-yl]oxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[(2E)-3-{3-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]oxiran-2-yl}but-2-en-1-yl]oxy}sulfonate	Generator
{[(2E)-3-{3-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]oxiran-2-yl}but-2-en-1-yl]oxy}sulphonate	Generator
{[(2E)-3-{3-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]oxiran-2-yl}but-2-en-1-yl]oxy}sulphonic acid	Generator

Chemical Formula

C₂₀H₃₀O₅S

Average Molecular Weight

382.52

Monoisotopic Molecular Weight

382.18139524

IUPAC Name

{[(2E)-3-{3-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]oxiran-2-yl}but-2-en-1-yl]oxy}sulfonic acid

Traditional Name

[(2E)-3-{3-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]oxiran-2-yl}but-2-en-1-yl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(COS(O)(=O)=O)=C(\C)C1OC1\C([H])=C(/C)\C(\[H])=C(/[H])C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C20H30O5S/c1-14(8-9-17-15(2)7-6-11-20(17,4)5)13-18-19(25-18)16(3)10-12-24-26(21,22)23/h8-10,13,18-19H,6-7,11-12H2,1-5H3,(H,21,22,23)/b9-8+,14-13+,16-10+

InChI Key

JZTFINUTBDMGCF-XCMCCTIVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as retinoids. These are oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Retinoids

Direct Parent

Retinoids

Alternative Parents

Substituents

Diterpenoid
Retinoid skeleton
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0047 g/L	ALOGPS
logP	1.92	ALOGPS
logP	4.12	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	106.01 m³·mol⁻¹	ChemAxon
Polarizability	42.17 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

HMDB0156455

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)-3-{3-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]oxiran-2-yl}but-2-en-1-yl]oxy}sulfonic acid (CFc000136863)

MOL for CFc000136863 ({[(2E)-3-{3-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]oxiran-2-yl}but-2-en-1-yl]oxy}sulfonic acid)

3D MOL for CFc000136863 ({[(2E)-3-{3-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]oxiran-2-yl}but-2-en-1-yl]oxy}sulfonic acid)

3D SDF for CFc000136863 ({[(2E)-3-{3-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]oxiran-2-yl}but-2-en-1-yl]oxy}sulfonic acid)

3D-SDF for CFc000136863 ({[(2E)-3-{3-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]oxiran-2-yl}but-2-en-1-yl]oxy}sulfonic acid)

PDB for CFc000136863 ({[(2E)-3-{3-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]oxiran-2-yl}but-2-en-1-yl]oxy}sulfonic acid)

3D PDB for CFc000136863 ({[(2E)-3-{3-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]oxiran-2-yl}but-2-en-1-yl]oxy}sulfonic acid)

SMILES for CFc000136863 ({[(2E)-3-{3-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]oxiran-2-yl}but-2-en-1-yl]oxy}sulfonic acid)

INCHI for CFc000136863 ({[(2E)-3-{3-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]oxiran-2-yl}but-2-en-1-yl]oxy}sulfonic acid)

Structure for CFc000136863 ({[(2E)-3-{3-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]oxiran-2-yl}but-2-en-1-yl]oxy}sulfonic acid)

3D Structure for CFc000136863 ({[(2E)-3-{3-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]oxiran-2-yl}but-2-en-1-yl]oxy}sulfonic acid)