ChemFOnt: Showing chemical card for (3-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-17-yl}propoxy)sulfonic acid (CFc000128858)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:57:31 UTC

Chemfont ID

CFc000128858

Molecule Identification

Common Name

(3-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-17-yl}propoxy)sulfonic acid

Definition

(3-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-17-yl}propoxy)sulfonic acid belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. Based on a literature review very few articles have been published on (3-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-17-yl}propoxy)sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0,.0,]heptadeca-3(8),4,6-trien-17-yl}propoxy)sulfonate	Generator
(3-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0,.0,]heptadeca-3(8),4,6-trien-17-yl}propoxy)sulphonate	Generator
(3-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0,.0,]heptadeca-3(8),4,6-trien-17-yl}propoxy)sulphonic acid	Generator
(3-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-17-yl}propoxy)sulfonate	Generator
(3-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-17-yl}propoxy)sulphonate	Generator
(3-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-17-yl}propoxy)sulphonic acid	Generator

Chemical Formula

C₁₈H₁₈O₁₀S

Average Molecular Weight

426.39

Monoisotopic Molecular Weight

426.062067954

IUPAC Name

(3-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4,6-trien-17-yl}propoxy)sulfonic acid

Traditional Name

3-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4,6-trien-17-yl}propoxysulfonic acid

CAS Registry Number

Not Available

SMILES

OC1=CC=CC2=C1C(=O)C1C(CCCOS(O)(=O)=O)OC3CC(=O)OC3C1C2=O

InChI Identifier

InChI=1S/C18H18O10S/c19-9-4-1-3-8-13(9)17(22)14-10(5-2-6-26-29(23,24)25)27-11-7-12(20)28-18(11)15(14)16(8)21/h1,3-4,10-11,14-15,18-19H,2,5-7H2,(H,23,24,25)

InChI Key

PFXWINXDYBBSBT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranones

Alternative Parents

Substituents

Naphthopyranone
Naphthoquinone
Naphthalene
Tetralin
Furopyran
Aryl alkyl ketone
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Gamma butyrolactone
Oxane
Pyran
Benzenoid
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Alkyl sulfate
Furan
Tetrahydrofuran
Organic sulfuric acid or derivatives
Vinylogous acid
Carboxylic acid ester
Ketone
Lactone
Ether
Dialkyl ether
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0148449)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.51 g/L	ALOGPS
logP	0.08	ALOGPS
logP	0.98	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	153.5 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	94.67 m³·mol⁻¹	ChemAxon
Polarizability	40.34 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	No	ChemAxon

External Links

HMDB ID

HMDB0148449

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-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-17-yl}propoxy)sulfonic acid (CFc000128858)

MOL for CFc000128858 ((3-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-17-yl}propoxy)sulfonic acid)

3D MOL for CFc000128858 ((3-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-17-yl}propoxy)sulfonic acid)

3D SDF for CFc000128858 ((3-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-17-yl}propoxy)sulfonic acid)

3D-SDF for CFc000128858 ((3-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-17-yl}propoxy)sulfonic acid)

PDB for CFc000128858 ((3-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-17-yl}propoxy)sulfonic acid)

3D PDB for CFc000128858 ((3-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-17-yl}propoxy)sulfonic acid)

SMILES for CFc000128858 ((3-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-17-yl}propoxy)sulfonic acid)

INCHI for CFc000128858 ((3-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-17-yl}propoxy)sulfonic acid)

Structure for CFc000128858 ((3-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-17-yl}propoxy)sulfonic acid)

3D Structure for CFc000128858 ((3-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-17-yl}propoxy)sulfonic acid)