ChemFOnt: Showing chemical card for {[(3Z,7E)-1-(3,3-dimethyloxiran-2-yl)-5-hydroxy-3,7-dimethyl-9-[(2-oxo-2H-chromen-7-yl)oxy]nona-3,7-dien-2-yl]oxy}sulfonic acid (CFc000149220)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:30:52 UTC

Chemfont ID

CFc000149220

Molecule Identification

Common Name

{[(3Z,7E)-1-(3,3-dimethyloxiran-2-yl)-5-hydroxy-3,7-dimethyl-9-[(2-oxo-2H-chromen-7-yl)oxy]nona-3,7-dien-2-yl]oxy}sulfonic acid

Definition

{[(3Z,7E)-1-(3,3-dimethyloxiran-2-yl)-5-hydroxy-3,7-dimethyl-9-[(2-oxo-2H-chromen-7-yl)oxy]nona-3,7-dien-2-yl]oxy}sulfonic acid belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review very few articles have been published on {[(3Z,7E)-1-(3,3-dimethyloxiran-2-yl)-5-hydroxy-3,7-dimethyl-9-[(2-oxo-2H-chromen-7-yl)oxy]nona-3,7-dien-2-yl]oxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[(3Z,7E)-1-(3,3-dimethyloxiran-2-yl)-5-hydroxy-3,7-dimethyl-9-[(2-oxo-2H-chromen-7-yl)oxy]nona-3,7-dien-2-yl]oxy}sulfonate	Generator
{[(3Z,7E)-1-(3,3-dimethyloxiran-2-yl)-5-hydroxy-3,7-dimethyl-9-[(2-oxo-2H-chromen-7-yl)oxy]nona-3,7-dien-2-yl]oxy}sulphonate	Generator
{[(3Z,7E)-1-(3,3-dimethyloxiran-2-yl)-5-hydroxy-3,7-dimethyl-9-[(2-oxo-2H-chromen-7-yl)oxy]nona-3,7-dien-2-yl]oxy}sulphonic acid	Generator

Chemical Formula

C₂₄H₃₀O₉S

Average Molecular Weight

494.56

Monoisotopic Molecular Weight

494.16105372

IUPAC Name

{[(3Z,7E)-1-(3,3-dimethyloxiran-2-yl)-5-hydroxy-3,7-dimethyl-9-[(2-oxo-2H-chromen-7-yl)oxy]nona-3,7-dien-2-yl]oxy}sulfonic acid

Traditional Name

[(3Z,7E)-1-(3,3-dimethyloxiran-2-yl)-5-hydroxy-3,7-dimethyl-9-[(2-oxochromen-7-yl)oxy]nona-3,7-dien-2-yl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(COC1=CC2=C(C=CC(=O)O2)C=C1)=C(\C)CC(O)C(\[H])=C(\C)C(CC1OC1(C)C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C24H30O9S/c1-15(9-10-30-19-7-5-17-6-8-23(26)31-21(17)13-19)11-18(25)12-16(2)20(33-34(27,28)29)14-22-24(3,4)32-22/h5-9,12-13,18,20,22,25H,10-11,14H2,1-4H3,(H,27,28,29)/b15-9+,16-12-

InChI Key

KHMIDYJHDNYQQI-BYPKUAFPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Coumarin
Aromatic monoterpenoid
Benzopyran
Bicyclic monoterpenoid
Monoterpenoid
1-benzopyran
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Heteroaromatic compound
Lactone
Secondary alcohol
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Oxacycle
Alcohol
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	0.2	ALOGPS
logP	1.52	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	131.89 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	126.55 m³·mol⁻¹	ChemAxon
Polarizability	50.8 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0168812

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,7E)-1-(3,3-dimethyloxiran-2-yl)-5-hydroxy-3,7-dimethyl-9-[(2-oxo-2H-chromen-7-yl)oxy]nona-3,7-dien-2-yl]oxy}sulfonic acid (CFc000149220)

MOL for CFc000149220 ({[(3Z,7E)-1-(3,3-dimethyloxiran-2-yl)-5-hydroxy-3,7-dimethyl-9-[(2-oxo-2H-chromen-7-yl)oxy]nona-3,7-dien-2-yl]oxy}sulfonic acid)

3D MOL for CFc000149220 ({[(3Z,7E)-1-(3,3-dimethyloxiran-2-yl)-5-hydroxy-3,7-dimethyl-9-[(2-oxo-2H-chromen-7-yl)oxy]nona-3,7-dien-2-yl]oxy}sulfonic acid)

3D SDF for CFc000149220 ({[(3Z,7E)-1-(3,3-dimethyloxiran-2-yl)-5-hydroxy-3,7-dimethyl-9-[(2-oxo-2H-chromen-7-yl)oxy]nona-3,7-dien-2-yl]oxy}sulfonic acid)

3D-SDF for CFc000149220 ({[(3Z,7E)-1-(3,3-dimethyloxiran-2-yl)-5-hydroxy-3,7-dimethyl-9-[(2-oxo-2H-chromen-7-yl)oxy]nona-3,7-dien-2-yl]oxy}sulfonic acid)

PDB for CFc000149220 ({[(3Z,7E)-1-(3,3-dimethyloxiran-2-yl)-5-hydroxy-3,7-dimethyl-9-[(2-oxo-2H-chromen-7-yl)oxy]nona-3,7-dien-2-yl]oxy}sulfonic acid)

3D PDB for CFc000149220 ({[(3Z,7E)-1-(3,3-dimethyloxiran-2-yl)-5-hydroxy-3,7-dimethyl-9-[(2-oxo-2H-chromen-7-yl)oxy]nona-3,7-dien-2-yl]oxy}sulfonic acid)

SMILES for CFc000149220 ({[(3Z,7E)-1-(3,3-dimethyloxiran-2-yl)-5-hydroxy-3,7-dimethyl-9-[(2-oxo-2H-chromen-7-yl)oxy]nona-3,7-dien-2-yl]oxy}sulfonic acid)

INCHI for CFc000149220 ({[(3Z,7E)-1-(3,3-dimethyloxiran-2-yl)-5-hydroxy-3,7-dimethyl-9-[(2-oxo-2H-chromen-7-yl)oxy]nona-3,7-dien-2-yl]oxy}sulfonic acid)

Structure for CFc000149220 ({[(3Z,7E)-1-(3,3-dimethyloxiran-2-yl)-5-hydroxy-3,7-dimethyl-9-[(2-oxo-2H-chromen-7-yl)oxy]nona-3,7-dien-2-yl]oxy}sulfonic acid)

3D Structure for CFc000149220 ({[(3Z,7E)-1-(3,3-dimethyloxiran-2-yl)-5-hydroxy-3,7-dimethyl-9-[(2-oxo-2H-chromen-7-yl)oxy]nona-3,7-dien-2-yl]oxy}sulfonic acid)