ChemFOnt: Showing chemical card for [(1-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1(10),3(8),4,6-tetraen-17-yl}propan-2-yl)oxy]sulfonic acid (CFc000128841)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:57:29 UTC

Chemfont ID

CFc000128841

Molecule Identification

Common Name

[(1-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1(10),3(8),4,6-tetraen-17-yl}propan-2-yl)oxy]sulfonic acid

Definition

[(1-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1(10),3(8),4,6-tetraen-17-yl}propan-2-yl)oxy]sulfonic acid belongs to the class of organic compounds known as benzoisochromanequinones. These are benzo derivatives of isochromanequinones. Isochromanequinones are structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton. Based on a literature review very few articles have been published on [(1-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1(10),3(8),4,6-tetraen-17-yl}propan-2-yl)oxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(1-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0,.0,]heptadeca-1(10),3(8),4,6-tetraen-17-yl}propan-2-yl)oxy]sulfonate	Generator
[(1-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0,.0,]heptadeca-1(10),3(8),4,6-tetraen-17-yl}propan-2-yl)oxy]sulphonate	Generator
[(1-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0,.0,]heptadeca-1(10),3(8),4,6-tetraen-17-yl}propan-2-yl)oxy]sulphonic acid	Generator
[(1-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1(10),3(8),4,6-tetraen-17-yl}propan-2-yl)oxy]sulfonate	Generator
[(1-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1(10),3(8),4,6-tetraen-17-yl}propan-2-yl)oxy]sulphonate	Generator
[(1-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1(10),3(8),4,6-tetraen-17-yl}propan-2-yl)oxy]sulphonic acid	Generator

Chemical Formula

C₁₈H₁₆O₁₀S

Average Molecular Weight

424.38

Monoisotopic Molecular Weight

424.046417889

IUPAC Name

[(1-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),3(8),4,6-tetraen-17-yl}propan-2-yl)oxy]sulfonic acid

Traditional Name

(1-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),3(8),4,6-tetraen-17-yl}propan-2-yl)oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(CC1OC2CC(=O)OC2C2=C1C(=O)C1=C(C=CC=C1O)C2=O)OS(O)(=O)=O

InChI Identifier

InChI=1S/C18H16O10S/c1-7(28-29(23,24)25)5-10-14-15(18-11(26-10)6-12(20)27-18)16(21)8-3-2-4-9(19)13(8)17(14)22/h2-4,7,10-11,18-19H,5-6H2,1H3,(H,23,24,25)

InChI Key

LLKPWDNZDNICDW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoisochromanequinones. These are benzo derivatives of isochromanequinones. Isochromanequinones are structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isochromanequinones

Sub Class

Benzoisochromanequinones

Direct Parent

Benzoisochromanequinones

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0148432)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.2 g/L	ALOGPS
logP	0.17	ALOGPS
logP	0.94	ChemAxon
logS	-2.3	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	95.08 m³·mol⁻¹	ChemAxon
Polarizability	38.91 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

HMDB0148432

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 [(1-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1(10),3(8),4,6-tetraen-17-yl}propan-2-yl)oxy]sulfonic acid (CFc000128841)

MOL for CFc000128841 ([(1-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1(10),3(8),4,6-tetraen-17-yl}propan-2-yl)oxy]sulfonic acid)

3D MOL for CFc000128841 ([(1-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1(10),3(8),4,6-tetraen-17-yl}propan-2-yl)oxy]sulfonic acid)

3D SDF for CFc000128841 ([(1-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1(10),3(8),4,6-tetraen-17-yl}propan-2-yl)oxy]sulfonic acid)

3D-SDF for CFc000128841 ([(1-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1(10),3(8),4,6-tetraen-17-yl}propan-2-yl)oxy]sulfonic acid)

PDB for CFc000128841 ([(1-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1(10),3(8),4,6-tetraen-17-yl}propan-2-yl)oxy]sulfonic acid)

3D PDB for CFc000128841 ([(1-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1(10),3(8),4,6-tetraen-17-yl}propan-2-yl)oxy]sulfonic acid)

SMILES for CFc000128841 ([(1-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1(10),3(8),4,6-tetraen-17-yl}propan-2-yl)oxy]sulfonic acid)

INCHI for CFc000128841 ([(1-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1(10),3(8),4,6-tetraen-17-yl}propan-2-yl)oxy]sulfonic acid)

Structure for CFc000128841 ([(1-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1(10),3(8),4,6-tetraen-17-yl}propan-2-yl)oxy]sulfonic acid)

3D Structure for CFc000128841 ([(1-{4-hydroxy-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadeca-1(10),3(8),4,6-tetraen-17-yl}propan-2-yl)oxy]sulfonic acid)