ChemFOnt: Showing chemical card for [(2-{8-methyl-3-[(octadecanoyloxy)methyl]azulen-5-yl}prop-2-en-1-yl)oxy]sulfonic acid (CFc000157190)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:43:42 UTC

Chemfont ID

CFc000157190

Molecule Identification

Common Name

[(2-{8-methyl-3-[(octadecanoyloxy)methyl]azulen-5-yl}prop-2-en-1-yl)oxy]sulfonic acid

Definition

[(2-{8-methyl-3-[(octadecanoyloxy)methyl]azulen-5-yl}prop-2-en-1-yl)oxy]sulfonic acid belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively. Based on a literature review very few articles have been published on [(2-{8-methyl-3-[(octadecanoyloxy)methyl]azulen-5-yl}prop-2-en-1-yl)oxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(2-{8-methyl-3-[(octadecanoyloxy)methyl]azulen-5-yl}prop-2-en-1-yl)oxy]sulfonate	Generator
[(2-{8-methyl-3-[(octadecanoyloxy)methyl]azulen-5-yl}prop-2-en-1-yl)oxy]sulphonate	Generator
[(2-{8-methyl-3-[(octadecanoyloxy)methyl]azulen-5-yl}prop-2-en-1-yl)oxy]sulphonic acid	Generator

Chemical Formula

C₃₃H₅₀O₆S

Average Molecular Weight

574.82

Monoisotopic Molecular Weight

574.332810504

IUPAC Name

[(2-{8-methyl-3-[(octadecanoyloxy)methyl]azulen-5-yl}prop-2-en-1-yl)oxy]sulfonic acid

Traditional Name

(2-{8-methyl-3-[(octadecanoyloxy)methyl]azulen-5-yl}prop-2-en-1-yl)oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC1=C2C=C(C=CC(C)=C2C=C1)C(=C)COS(O)(=O)=O

InChI Identifier

InChI=1S/C33H50O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(34)38-26-30-22-23-31-27(2)20-21-29(24-32(30)31)28(3)25-39-40(35,36)37/h20-24H,3-19,25-26H2,1-2H3,(H,35,36,37)

InChI Key

IYQJFPHOQLTBSM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Guaianes

Alternative Parents

Substituents

Guaiane sesquiterpenoid
Azulene
Fatty acid ester
Fatty acyl
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.2e-05 g/L	ALOGPS
logP	4.77	ALOGPS
logP	10.33	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	162.89 m³·mol⁻¹	ChemAxon
Polarizability	69.63 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

HMDB0176782

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 [(2-{8-methyl-3-[(octadecanoyloxy)methyl]azulen-5-yl}prop-2-en-1-yl)oxy]sulfonic acid (CFc000157190)

MOL for CFc000157190 ([(2-{8-methyl-3-[(octadecanoyloxy)methyl]azulen-5-yl}prop-2-en-1-yl)oxy]sulfonic acid)

3D MOL for CFc000157190 ([(2-{8-methyl-3-[(octadecanoyloxy)methyl]azulen-5-yl}prop-2-en-1-yl)oxy]sulfonic acid)

3D SDF for CFc000157190 ([(2-{8-methyl-3-[(octadecanoyloxy)methyl]azulen-5-yl}prop-2-en-1-yl)oxy]sulfonic acid)

3D-SDF for CFc000157190 ([(2-{8-methyl-3-[(octadecanoyloxy)methyl]azulen-5-yl}prop-2-en-1-yl)oxy]sulfonic acid)

PDB for CFc000157190 ([(2-{8-methyl-3-[(octadecanoyloxy)methyl]azulen-5-yl}prop-2-en-1-yl)oxy]sulfonic acid)

3D PDB for CFc000157190 ([(2-{8-methyl-3-[(octadecanoyloxy)methyl]azulen-5-yl}prop-2-en-1-yl)oxy]sulfonic acid)

SMILES for CFc000157190 ([(2-{8-methyl-3-[(octadecanoyloxy)methyl]azulen-5-yl}prop-2-en-1-yl)oxy]sulfonic acid)

INCHI for CFc000157190 ([(2-{8-methyl-3-[(octadecanoyloxy)methyl]azulen-5-yl}prop-2-en-1-yl)oxy]sulfonic acid)

Structure for CFc000157190 ([(2-{8-methyl-3-[(octadecanoyloxy)methyl]azulen-5-yl}prop-2-en-1-yl)oxy]sulfonic acid)

3D Structure for CFc000157190 ([(2-{8-methyl-3-[(octadecanoyloxy)methyl]azulen-5-yl}prop-2-en-1-yl)oxy]sulfonic acid)