ChemFOnt: Showing chemical card for {[(6Z,8E)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1,12-dioxoicosa-6,8-dien-5-yl]oxy}sulfonic acid (CFc000166425)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:59:38 UTC

Chemfont ID

CFc000166425

Molecule Identification

Common Name

{[(6Z,8E)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1,12-dioxoicosa-6,8-dien-5-yl]oxy}sulfonic acid

Definition

{[(6Z,8E)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1,12-dioxoicosa-6,8-dien-5-yl]oxy}sulfonic acid belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position. Based on a literature review very few articles have been published on {[(6Z,8E)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1,12-dioxoicosa-6,8-dien-5-yl]oxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[(6Z,8E)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1,12-dioxoicosa-6,8-dien-5-yl]oxy}sulfonate	Generator
{[(6Z,8E)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1,12-dioxoicosa-6,8-dien-5-yl]oxy}sulphonate	Generator
{[(6Z,8E)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1,12-dioxoicosa-6,8-dien-5-yl]oxy}sulphonic acid	Generator

Chemical Formula

C₄₀H₆₂O₇S

Average Molecular Weight

686.99

Monoisotopic Molecular Weight

686.42162551

IUPAC Name

{[(6Z,8E)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1,12-dioxoicosa-6,8-dien-5-yl]oxy}sulfonic acid

Traditional Name

[(6Z,8E)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1,12-dioxoicosa-6,8-dien-5-yl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCC(=O)CCCCCCCC)=C(\[H])/C(/[H])=C(/[H])C(CCCC(=O)OCC([H])=C(C)C([H])=C([H])C([H])=C(C)C(\[H])=C(/[H])C1=C(C)CCCC1(C)C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C40H62O7S/c1-7-8-9-10-11-14-23-36(41)24-15-12-13-16-25-37(47-48(43,44)45)26-18-27-39(42)46-32-30-34(3)21-17-20-33(2)28-29-38-35(4)22-19-31-40(38,5)6/h12-13,16-17,20-21,25,28-30,37H,7-11,14-15,18-19,22-24,26-27,31-32H2,1-6H3,(H,43,44,45)/b13-12+,21-17?,25-16-,29-28+,33-20?,34-30?

InChI Key

HPEDLXWFEUGOKD-BHHPPZDWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Wax monoesters

Alternative Parents

Substituents

Wax monoester skeleton
Diterpenoid
Retinoid skeleton
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	7.4e-05 g/L	ALOGPS
logP	5.69	ALOGPS
logP	10.31	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	106.97 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	204.3 m³·mol⁻¹	ChemAxon
Polarizability	82.43 Å³	ChemAxon
Number of Rings	1	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

HMDB0186158

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 {[(6Z,8E)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1,12-dioxoicosa-6,8-dien-5-yl]oxy}sulfonic acid (CFc000166425)

MOL for CFc000166425 ({[(6Z,8E)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1,12-dioxoicosa-6,8-dien-5-yl]oxy}sulfonic acid)

3D MOL for CFc000166425 ({[(6Z,8E)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1,12-dioxoicosa-6,8-dien-5-yl]oxy}sulfonic acid)

3D SDF for CFc000166425 ({[(6Z,8E)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1,12-dioxoicosa-6,8-dien-5-yl]oxy}sulfonic acid)

3D-SDF for CFc000166425 ({[(6Z,8E)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1,12-dioxoicosa-6,8-dien-5-yl]oxy}sulfonic acid)

PDB for CFc000166425 ({[(6Z,8E)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1,12-dioxoicosa-6,8-dien-5-yl]oxy}sulfonic acid)

3D PDB for CFc000166425 ({[(6Z,8E)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1,12-dioxoicosa-6,8-dien-5-yl]oxy}sulfonic acid)

SMILES for CFc000166425 ({[(6Z,8E)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1,12-dioxoicosa-6,8-dien-5-yl]oxy}sulfonic acid)

INCHI for CFc000166425 ({[(6Z,8E)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1,12-dioxoicosa-6,8-dien-5-yl]oxy}sulfonic acid)

Structure for CFc000166425 ({[(6Z,8E)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1,12-dioxoicosa-6,8-dien-5-yl]oxy}sulfonic acid)

3D Structure for CFc000166425 ({[(6Z,8E)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1,12-dioxoicosa-6,8-dien-5-yl]oxy}sulfonic acid)