ChemFOnt: Showing chemical card for {[3,7-dimethyl-1-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-4-yl]oxy}sulfonic acid (CFc000126758)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:54:16 UTC

Chemfont ID

CFc000126758

Molecule Identification

Common Name

{[3,7-dimethyl-1-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-4-yl]oxy}sulfonic acid

Definition

{[3,7-dimethyl-1-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-4-yl]oxy}sulfonic 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 {[3,7-dimethyl-1-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-4-yl]oxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[3,7-dimethyl-1-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-4-yl]oxy}sulfonate	Generator
{[3,7-dimethyl-1-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-4-yl]oxy}sulphonate	Generator
{[3,7-dimethyl-1-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-4-yl]oxy}sulphonic acid	Generator

Chemical Formula

C₂₁H₂₂O₈S

Average Molecular Weight

434.46

Monoisotopic Molecular Weight

434.103538842

IUPAC Name

{[3,7-dimethyl-1-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-4-yl]oxy}sulfonic acid

Traditional Name

[3,7-dimethyl-1-({7-oxofuro[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-4-yl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCC(OS(O)(=O)=O)C(C)=CCOC1=C2C=COC2=CC2=C1C=CC(=O)O2

InChI Identifier

InChI=1S/C21H22O8S/c1-13(2)4-6-17(29-30(23,24)25)14(3)8-10-27-21-15-5-7-20(22)28-19(15)12-18-16(21)9-11-26-18/h4-5,7-9,11-12,17H,6,10H2,1-3H3,(H,23,24,25)

InChI Key

GATSEFUVBKZUFB-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
Furanocoumarin
Linear furanocoumarin
Psoralen
Coumarin
Aromatic monoterpenoid
Benzopyran
Monoterpenoid
1-benzopyran
Benzofuran
Alkyl aryl ether
Pyranone
Sulfuric acid monoester
Pyran
Alkyl sulfate
Sulfuric acid ester
Sulfate-ester
Benzenoid
Organic sulfuric acid or derivatives
Furan
Heteroaromatic compound
Lactone
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0146349)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.02 g/L	ALOGPS
logP	0.7	ALOGPS
logP	2.1	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	112.27 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	111.28 m³·mol⁻¹	ChemAxon
Polarizability	43.92 Å³	ChemAxon
Number of Rings	3	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

HMDB0146349

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 {[3,7-dimethyl-1-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-4-yl]oxy}sulfonic acid (CFc000126758)

MOL for CFc000126758 ({[3,7-dimethyl-1-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-4-yl]oxy}sulfonic acid)

3D MOL for CFc000126758 ({[3,7-dimethyl-1-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-4-yl]oxy}sulfonic acid)

3D SDF for CFc000126758 ({[3,7-dimethyl-1-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-4-yl]oxy}sulfonic acid)

3D-SDF for CFc000126758 ({[3,7-dimethyl-1-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-4-yl]oxy}sulfonic acid)

PDB for CFc000126758 ({[3,7-dimethyl-1-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-4-yl]oxy}sulfonic acid)

3D PDB for CFc000126758 ({[3,7-dimethyl-1-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-4-yl]oxy}sulfonic acid)

SMILES for CFc000126758 ({[3,7-dimethyl-1-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-4-yl]oxy}sulfonic acid)

INCHI for CFc000126758 ({[3,7-dimethyl-1-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-4-yl]oxy}sulfonic acid)

Structure for CFc000126758 ({[3,7-dimethyl-1-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-4-yl]oxy}sulfonic acid)

3D Structure for CFc000126758 ({[3,7-dimethyl-1-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-4-yl]oxy}sulfonic acid)