ChemFOnt: Showing chemical card for 6-{[1-(acetyloxy)-3-butoxy-1-(2-butoxy-2-oxoethyl)-1-carboxy-3-oxopropan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000151558)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:34:49 UTC

Chemfont ID

CFc000151558

Molecule Identification

Common Name

6-{[1-(acetyloxy)-3-butoxy-1-(2-butoxy-2-oxoethyl)-1-carboxy-3-oxopropan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-{[1-(acetyloxy)-3-butoxy-1-(2-butoxy-2-oxoethyl)-1-carboxy-3-oxopropan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Based on a literature review very few articles have been published on 6-{[1-(acetyloxy)-3-butoxy-1-(2-butoxy-2-oxoethyl)-1-carboxy-3-oxopropan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{[1-(acetyloxy)-3-butoxy-1-(2-butoxy-2-oxoethyl)-1-carboxy-3-oxopropan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₂H₃₄O₁₅

Average Molecular Weight

538.499

Monoisotopic Molecular Weight

538.189770395

IUPAC Name

6-{[1-(acetyloxy)-3-butoxy-1-(2-butoxy-2-oxoethyl)-1-carboxy-3-oxopropan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[1-(acetyloxy)-3-butoxy-1-(2-butoxy-2-oxoethyl)-1-carboxy-3-oxopropan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCCOC(=O)CC(OC(C)=O)(C(OC1OC(C(O)C(O)C1O)C(O)=O)C(=O)OCCCC)C(O)=O

InChI Identifier

InChI=1S/C22H34O15/c1-4-6-8-33-12(24)10-22(21(31)32,37-11(3)23)17(19(30)34-9-7-5-2)36-20-15(27)13(25)14(26)16(35-20)18(28)29/h13-17,20,25-27H,4-10H2,1-3H3,(H,28,29)(H,31,32)

InChI Key

OSYXJAKLRKQSMW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Pyran
Oxane
Monosaccharide
Hydroxy acid
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.36 g/L	ALOGPS
logP	0.65	ALOGPS
logP	-0.11	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.79	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	232.65 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	115.68 m³·mol⁻¹	ChemAxon
Polarizability	52.5 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0171150

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 6-{[1-(acetyloxy)-3-butoxy-1-(2-butoxy-2-oxoethyl)-1-carboxy-3-oxopropan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000151558)

MOL for CFc000151558 (6-{[1-(acetyloxy)-3-butoxy-1-(2-butoxy-2-oxoethyl)-1-carboxy-3-oxopropan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000151558 (6-{[1-(acetyloxy)-3-butoxy-1-(2-butoxy-2-oxoethyl)-1-carboxy-3-oxopropan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000151558 (6-{[1-(acetyloxy)-3-butoxy-1-(2-butoxy-2-oxoethyl)-1-carboxy-3-oxopropan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000151558 (6-{[1-(acetyloxy)-3-butoxy-1-(2-butoxy-2-oxoethyl)-1-carboxy-3-oxopropan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000151558 (6-{[1-(acetyloxy)-3-butoxy-1-(2-butoxy-2-oxoethyl)-1-carboxy-3-oxopropan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000151558 (6-{[1-(acetyloxy)-3-butoxy-1-(2-butoxy-2-oxoethyl)-1-carboxy-3-oxopropan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000151558 (6-{[1-(acetyloxy)-3-butoxy-1-(2-butoxy-2-oxoethyl)-1-carboxy-3-oxopropan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000151558 (6-{[1-(acetyloxy)-3-butoxy-1-(2-butoxy-2-oxoethyl)-1-carboxy-3-oxopropan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000151558 (6-{[1-(acetyloxy)-3-butoxy-1-(2-butoxy-2-oxoethyl)-1-carboxy-3-oxopropan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000151558 (6-{[1-(acetyloxy)-3-butoxy-1-(2-butoxy-2-oxoethyl)-1-carboxy-3-oxopropan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)