ChemFOnt: Showing chemical card for (2-{[(7E)-7-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]nona-2,8-dien-4-yl]oxy}-2-oxoethoxy)sulfonic acid (CFc000148208)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:29:01 UTC

Chemfont ID

CFc000148208

Molecule Identification

Common Name

(2-{[(7E)-7-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]nona-2,8-dien-4-yl]oxy}-2-oxoethoxy)sulfonic acid

Definition

(2-{[(7E)-7-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]nona-2,8-dien-4-yl]oxy}-2-oxoethoxy)sulfonic acid belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. Based on a literature review very few articles have been published on (2-{[(7E)-7-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]nona-2,8-dien-4-yl]oxy}-2-oxoethoxy)sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2-{[(7E)-7-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]nona-2,8-dien-4-yl]oxy}-2-oxoethoxy)sulfonate	Generator
(2-{[(7E)-7-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]nona-2,8-dien-4-yl]oxy}-2-oxoethoxy)sulphonate	Generator
(2-{[(7E)-7-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]nona-2,8-dien-4-yl]oxy}-2-oxoethoxy)sulphonic acid	Generator

Chemical Formula

C₁₅H₁₂O₈S

Average Molecular Weight

352.31

Monoisotopic Molecular Weight

352.02528852

IUPAC Name

(2-{[(7E)-7-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]nona-2,8-dien-4-yl]oxy}-2-oxoethoxy)sulfonic acid

Traditional Name

2-{[(7E)-7-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]nona-2,8-dien-4-yl]oxy}-2-oxoethoxysulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C#CC#CC)=C1/OC2(OC=CC2OC(=O)COS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C15H12O8S/c1-2-3-4-5-6-12-7-9-15(23-12)13(8-10-20-15)22-14(16)11-21-24(17,18)19/h6-10,13H,11H2,1H3,(H,17,18,19)/b12-6+

InChI Key

SMPDOKPXTKTYRM-WUXMJOGZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Dihydrofuran
Organic sulfuric acid or derivatives
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	0.027 g/L	ALOGPS
logP	1.38	ALOGPS
logP	1.73	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	108.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	84.5 m³·mol⁻¹	ChemAxon
Polarizability	33.41 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

HMDB0167800

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-{[(7E)-7-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]nona-2,8-dien-4-yl]oxy}-2-oxoethoxy)sulfonic acid (CFc000148208)

MOL for CFc000148208 ((2-{[(7E)-7-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]nona-2,8-dien-4-yl]oxy}-2-oxoethoxy)sulfonic acid)

3D MOL for CFc000148208 ((2-{[(7E)-7-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]nona-2,8-dien-4-yl]oxy}-2-oxoethoxy)sulfonic acid)

3D SDF for CFc000148208 ((2-{[(7E)-7-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]nona-2,8-dien-4-yl]oxy}-2-oxoethoxy)sulfonic acid)

3D-SDF for CFc000148208 ((2-{[(7E)-7-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]nona-2,8-dien-4-yl]oxy}-2-oxoethoxy)sulfonic acid)

PDB for CFc000148208 ((2-{[(7E)-7-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]nona-2,8-dien-4-yl]oxy}-2-oxoethoxy)sulfonic acid)

3D PDB for CFc000148208 ((2-{[(7E)-7-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]nona-2,8-dien-4-yl]oxy}-2-oxoethoxy)sulfonic acid)

SMILES for CFc000148208 ((2-{[(7E)-7-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]nona-2,8-dien-4-yl]oxy}-2-oxoethoxy)sulfonic acid)

INCHI for CFc000148208 ((2-{[(7E)-7-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]nona-2,8-dien-4-yl]oxy}-2-oxoethoxy)sulfonic acid)

Structure for CFc000148208 ((2-{[(7E)-7-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]nona-2,8-dien-4-yl]oxy}-2-oxoethoxy)sulfonic acid)

3D Structure for CFc000148208 ((2-{[(7E)-7-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]nona-2,8-dien-4-yl]oxy}-2-oxoethoxy)sulfonic acid)