ChemFOnt: Showing chemical card for {2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxidanesulfonic acid (CFc000143484)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:20:57 UTC

Chemfont ID

CFc000143484

Molecule Identification

Common Name

{2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxidanesulfonic acid

Definition

{2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxidanesulfonic acid belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review very few articles have been published on {2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxidanesulfonate	Generator
{2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxidanesulphonate	Generator
{2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₂₄H₃₀O₈S

Average Molecular Weight

478.56

Monoisotopic Molecular Weight

478.1661391

IUPAC Name

{2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxidanesulfonic acid

Traditional Name

{2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxochromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC1=C(CCC2(C)OC2COC2=CC3=C(C=CC(=O)O3)C=C2)C(C)(C)C(CC1)OS(O)(=O)=O

InChI Identifier

InChI=1S/C24H30O8S/c1-15-5-9-20(32-33(26,27)28)23(2,3)18(15)11-12-24(4)21(31-24)14-29-17-8-6-16-7-10-22(25)30-19(16)13-17/h6-8,10,13,20-21H,5,9,11-12,14H2,1-4H3,(H,26,27,28)

InChI Key

VYVOVXSTNCWEDS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Megastigmane sesquiterpenoid
Cyclofarsesane sesquiterpenoid
Coumarin
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Alkyl sulfate
Heteroaromatic compound
Organic sulfuric acid or derivatives
Lactone
Oxacycle
Ether
Organoheterocyclic compound
Dialkyl ether
Oxirane
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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	0.0043 g/L	ALOGPS
logP	1.03	ALOGPS
logP	3.98	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	111.66 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	121.75 m³·mol⁻¹	ChemAxon
Polarizability	50.56 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0163076

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 {2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxidanesulfonic acid (CFc000143484)

MOL for CFc000143484 ({2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxidanesulfonic acid)

3D MOL for CFc000143484 ({2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxidanesulfonic acid)

3D SDF for CFc000143484 ({2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxidanesulfonic acid)

3D-SDF for CFc000143484 ({2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxidanesulfonic acid)

PDB for CFc000143484 ({2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxidanesulfonic acid)

3D PDB for CFc000143484 ({2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxidanesulfonic acid)

SMILES for CFc000143484 ({2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxidanesulfonic acid)

INCHI for CFc000143484 ({2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxidanesulfonic acid)

Structure for CFc000143484 ({2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxidanesulfonic acid)

3D Structure for CFc000143484 ({2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxidanesulfonic acid)