ChemFOnt: Showing chemical card for {4-hydroxy-2,9,13-trioxo-17-propyl-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-14-yl}oxidanesulfonic acid (CFc000128861)

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

CFc000128861

Molecule Identification

Common Name

{4-hydroxy-2,9,13-trioxo-17-propyl-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-14-yl}oxidanesulfonic acid

Definition

{4-hydroxy-2,9,13-trioxo-17-propyl-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-14-yl}oxidanesulfonic 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 {4-hydroxy-2,9,13-trioxo-17-propyl-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-14-yl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{4-hydroxy-2,9,13-trioxo-17-propyl-12,16-dioxatetracyclo[8.7.0.0,.0,]heptadeca-3(8),4,6-trien-14-yl}oxidanesulfonate	Generator
{4-hydroxy-2,9,13-trioxo-17-propyl-12,16-dioxatetracyclo[8.7.0.0,.0,]heptadeca-3(8),4,6-trien-14-yl}oxidanesulphonate	Generator
{4-hydroxy-2,9,13-trioxo-17-propyl-12,16-dioxatetracyclo[8.7.0.0,.0,]heptadeca-3(8),4,6-trien-14-yl}oxidanesulphonic acid	Generator
{4-hydroxy-2,9,13-trioxo-17-propyl-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-14-yl}oxidanesulfonate	Generator
{4-hydroxy-2,9,13-trioxo-17-propyl-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-14-yl}oxidanesulphonate	Generator
{4-hydroxy-2,9,13-trioxo-17-propyl-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-14-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₈H₁₈O₁₀S

Average Molecular Weight

426.39

Monoisotopic Molecular Weight

426.062067954

IUPAC Name

{4-hydroxy-2,9,13-trioxo-17-propyl-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4,6-trien-14-yl}oxidanesulfonic acid

Traditional Name

{4-hydroxy-2,9,13-trioxo-17-propyl-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4,6-trien-14-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CCCC1OC2C(OC(=O)C2OS(O)(=O)=O)C2C1C(=O)C1=C(C=CC=C1O)C2=O

InChI Identifier

InChI=1S/C18H18O10S/c1-2-4-9-11-12(13(20)7-5-3-6-8(19)10(7)14(11)21)15-16(26-9)17(18(22)27-15)28-29(23,24)25/h3,5-6,9,11-12,15-17,19H,2,4H2,1H3,(H,23,24,25)

InChI Key

JRPJEQQVSWAKPN-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: HMDB0148452)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.66 g/L	ALOGPS
logP	0.85	ALOGPS
logP	1.7	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-2.1	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	4	ChemAxon
Refractivity	94.08 m³·mol⁻¹	ChemAxon
Polarizability	39.41 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

HMDB0148452

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 {4-hydroxy-2,9,13-trioxo-17-propyl-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-14-yl}oxidanesulfonic acid (CFc000128861)

MOL for CFc000128861 ({4-hydroxy-2,9,13-trioxo-17-propyl-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-14-yl}oxidanesulfonic acid)

3D MOL for CFc000128861 ({4-hydroxy-2,9,13-trioxo-17-propyl-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-14-yl}oxidanesulfonic acid)

3D SDF for CFc000128861 ({4-hydroxy-2,9,13-trioxo-17-propyl-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-14-yl}oxidanesulfonic acid)

3D-SDF for CFc000128861 ({4-hydroxy-2,9,13-trioxo-17-propyl-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-14-yl}oxidanesulfonic acid)

PDB for CFc000128861 ({4-hydroxy-2,9,13-trioxo-17-propyl-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-14-yl}oxidanesulfonic acid)

3D PDB for CFc000128861 ({4-hydroxy-2,9,13-trioxo-17-propyl-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-14-yl}oxidanesulfonic acid)

SMILES for CFc000128861 ({4-hydroxy-2,9,13-trioxo-17-propyl-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-14-yl}oxidanesulfonic acid)

INCHI for CFc000128861 ({4-hydroxy-2,9,13-trioxo-17-propyl-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-14-yl}oxidanesulfonic acid)

Structure for CFc000128861 ({4-hydroxy-2,9,13-trioxo-17-propyl-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-14-yl}oxidanesulfonic acid)

3D Structure for CFc000128861 ({4-hydroxy-2,9,13-trioxo-17-propyl-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-3(8),4,6-trien-14-yl}oxidanesulfonic acid)