ChemFOnt: Showing chemical card for (3Z)-5-{6-hydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]-4-oxooxan-3-yl}pent-3-enoic acid (CFc000165870)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:58:38 UTC

Chemfont ID

CFc000165870

Molecule Identification

Common Name

(3Z)-5-{6-hydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]-4-oxooxan-3-yl}pent-3-enoic acid

Definition

(3Z)-5-{6-hydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]-4-oxooxan-3-yl}pent-3-enoic acid belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. Based on a literature review very few articles have been published on (3Z)-5-{6-hydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]-4-oxooxan-3-yl}pent-3-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3Z)-5-{6-hydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]-4-oxooxan-3-yl}pent-3-enoate	Generator

Chemical Formula

C₁₈H₂₈O₆

Average Molecular Weight

340.416

Monoisotopic Molecular Weight

340.188588622

IUPAC Name

(3Z)-5-{6-hydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]-4-oxooxan-3-yl}pent-3-enoic acid

Traditional Name

(3Z)-5-{6-hydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]-4-oxooxan-3-yl}pent-3-enoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CC1C(OC(O)CC1=O)C(\[H])=C(/[H])C(O)CCCCC)=C(/[H])CC(O)=O

InChI Identifier

InChI=1S/C18H28O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-14,16,18-19,23H,2-4,7-9,12H2,1H3,(H,21,22)/b6-5-,11-10+

InChI Key

RWXOESNZCKLMPL-GWZUCBFCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

Medium-chain hydroxy acid
Medium-chain fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Oxane
Unsaturated fatty acid
Fatty acid
Fatty acyl
Secondary alcohol
Ketone
Hemiacetal
Cyclic ketone
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Organoheterocyclic compound
Carboxylic acid derivative
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	0.42 g/L	ALOGPS
logP	1.85	ALOGPS
logP	2.55	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	4.09	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	91.31 m³·mol⁻¹	ChemAxon
Polarizability	37.91 Å³	ChemAxon
Number of Rings	1	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

HMDB0185600

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 (3Z)-5-{6-hydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]-4-oxooxan-3-yl}pent-3-enoic acid (CFc000165870)

MOL for CFc000165870 ((3Z)-5-{6-hydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]-4-oxooxan-3-yl}pent-3-enoic acid)

3D MOL for CFc000165870 ((3Z)-5-{6-hydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]-4-oxooxan-3-yl}pent-3-enoic acid)

3D SDF for CFc000165870 ((3Z)-5-{6-hydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]-4-oxooxan-3-yl}pent-3-enoic acid)

3D-SDF for CFc000165870 ((3Z)-5-{6-hydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]-4-oxooxan-3-yl}pent-3-enoic acid)

PDB for CFc000165870 ((3Z)-5-{6-hydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]-4-oxooxan-3-yl}pent-3-enoic acid)

3D PDB for CFc000165870 ((3Z)-5-{6-hydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]-4-oxooxan-3-yl}pent-3-enoic acid)

SMILES for CFc000165870 ((3Z)-5-{6-hydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]-4-oxooxan-3-yl}pent-3-enoic acid)

INCHI for CFc000165870 ((3Z)-5-{6-hydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]-4-oxooxan-3-yl}pent-3-enoic acid)

Structure for CFc000165870 ((3Z)-5-{6-hydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]-4-oxooxan-3-yl}pent-3-enoic acid)

3D Structure for CFc000165870 ((3Z)-5-{6-hydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]-4-oxooxan-3-yl}pent-3-enoic acid)