ChemFOnt: Showing chemical card for {5-[(1Z)-3-{[5-(butoxycarbonyl)-2,3,5-trihydroxycyclohexyl]oxy}-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid (CFc000157476)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:44:09 UTC

Chemfont ID

CFc000157476

Molecule Identification

Common Name

{5-[(1Z)-3-{[5-(butoxycarbonyl)-2,3,5-trihydroxycyclohexyl]oxy}-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid

Definition

{5-[(1Z)-3-{[5-(butoxycarbonyl)-2,3,5-trihydroxycyclohexyl]oxy}-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1. Based on a literature review very few articles have been published on {5-[(1Z)-3-{[5-(butoxycarbonyl)-2,3,5-trihydroxycyclohexyl]oxy}-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{5-[(1Z)-3-{[5-(butoxycarbonyl)-2,3,5-trihydroxycyclohexyl]oxy}-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonate	Generator
{5-[(1Z)-3-{[5-(butoxycarbonyl)-2,3,5-trihydroxycyclohexyl]oxy}-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulphonate	Generator
{5-[(1Z)-3-{[5-(butoxycarbonyl)-2,3,5-trihydroxycyclohexyl]oxy}-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₂₀H₂₆O₁₂S

Average Molecular Weight

490.48

Monoisotopic Molecular Weight

490.114497451

IUPAC Name

{5-[(1Z)-3-{[5-(butoxycarbonyl)-2,3,5-trihydroxycyclohexyl]oxy}-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid

Traditional Name

{5-[(1Z)-3-{[5-(butoxycarbonyl)-2,3,5-trihydroxycyclohexyl]oxy}-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(/[H])C1=CC(OS(O)(=O)=O)=C(O)C=C1)C(=O)OC1CC(O)(CC(O)C1O)C(=O)OCCCC

InChI Identifier

InChI=1S/C20H26O12S/c1-2-3-8-30-19(25)20(26)10-14(22)18(24)16(11-20)31-17(23)7-5-12-4-6-13(21)15(9-12)32-33(27,28)29/h4-7,9,14,16,18,21-22,24,26H,2-3,8,10-11H2,1H3,(H,27,28,29)/b7-5-

InChI Key

PLDWUASUJCEAPI-ALCCZGGFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, And 5, as well as a carboxylic acid at position 1.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Quinic acids and derivatives

Alternative Parents

Substituents

Quinic acid
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Phenylsulfate
Arylsulfate
Phenoxy compound
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Cyclohexanol
Fatty acyl
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Organic sulfuric acid or derivatives
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.9 g/L	ALOGPS
logP	-0.11	ALOGPS
logP	-0.68	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	197.12 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	111.87 m³·mol⁻¹	ChemAxon
Polarizability	46.07 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0177068

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 {5-[(1Z)-3-{[5-(butoxycarbonyl)-2,3,5-trihydroxycyclohexyl]oxy}-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid (CFc000157476)

MOL for CFc000157476 ({5-[(1Z)-3-{[5-(butoxycarbonyl)-2,3,5-trihydroxycyclohexyl]oxy}-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

3D MOL for CFc000157476 ({5-[(1Z)-3-{[5-(butoxycarbonyl)-2,3,5-trihydroxycyclohexyl]oxy}-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

3D SDF for CFc000157476 ({5-[(1Z)-3-{[5-(butoxycarbonyl)-2,3,5-trihydroxycyclohexyl]oxy}-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

3D-SDF for CFc000157476 ({5-[(1Z)-3-{[5-(butoxycarbonyl)-2,3,5-trihydroxycyclohexyl]oxy}-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

PDB for CFc000157476 ({5-[(1Z)-3-{[5-(butoxycarbonyl)-2,3,5-trihydroxycyclohexyl]oxy}-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

3D PDB for CFc000157476 ({5-[(1Z)-3-{[5-(butoxycarbonyl)-2,3,5-trihydroxycyclohexyl]oxy}-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

SMILES for CFc000157476 ({5-[(1Z)-3-{[5-(butoxycarbonyl)-2,3,5-trihydroxycyclohexyl]oxy}-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

INCHI for CFc000157476 ({5-[(1Z)-3-{[5-(butoxycarbonyl)-2,3,5-trihydroxycyclohexyl]oxy}-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

Structure for CFc000157476 ({5-[(1Z)-3-{[5-(butoxycarbonyl)-2,3,5-trihydroxycyclohexyl]oxy}-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

3D Structure for CFc000157476 ({5-[(1Z)-3-{[5-(butoxycarbonyl)-2,3,5-trihydroxycyclohexyl]oxy}-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)