ChemFOnt: Showing chemical card for {4-[2-({2-[3-ethylidene-2-hydroxy-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)ethyl]phenyl}oxidanesulfonic acid (CFc000160099)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:48:28 UTC

Chemfont ID

CFc000160099

Molecule Identification

Common Name

{4-[2-({2-[3-ethylidene-2-hydroxy-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)ethyl]phenyl}oxidanesulfonic acid

Definition

{4-[2-({2-[3-ethylidene-2-hydroxy-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)ethyl]phenyl}oxidanesulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{4-[2-({2-[3-ethylidene-2-hydroxy-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)ethyl]phenyl}oxidanesulfonate	Generator
{4-[2-({2-[3-ethylidene-2-hydroxy-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)ethyl]phenyl}oxidanesulphonate	Generator
{4-[2-({2-[3-ethylidene-2-hydroxy-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)ethyl]phenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₉H₂₂O₁₀S

Average Molecular Weight

442.44

Monoisotopic Molecular Weight

442.093368082

IUPAC Name

{4-[2-({2-[(3Z)-3-ethylidene-2-hydroxy-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)ethyl]phenyl}oxidanesulfonic acid

Traditional Name

{4-[2-({2-[(3Z)-3-ethylidene-2-hydroxy-5-(methoxycarbonyl)-2,4-dihydropyran-4-yl]acetyl}oxy)ethyl]phenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H]C(C)=C1C(O)OC=C(C1CC(=O)OCCC1=CC=C(OS(O)(=O)=O)C=C1)C(=O)OC

InChI Identifier

InChI=1S/C19H22O10S/c1-3-14-15(16(18(21)26-2)11-28-19(14)22)10-17(20)27-9-8-12-4-6-13(7-5-12)29-30(23,24)25/h3-7,11,15,19,22H,8-10H2,1-2H3,(H,23,24,25)/b14-3-

InChI Key

ZRPZRQMBACSQHF-BNNQUZSASA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.24 g/L	ALOGPS
logP	0.13	ALOGPS
logP	1.71	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.66 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	103.82 m³·mol⁻¹	ChemAxon
Polarizability	42.23 Å³	ChemAxon
Number of Rings	2	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

HMDB0179691

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 {4-[2-({2-[3-ethylidene-2-hydroxy-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)ethyl]phenyl}oxidanesulfonic acid (CFc000160099)

MOL for CFc000160099 ({4-[2-({2-[3-ethylidene-2-hydroxy-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)ethyl]phenyl}oxidanesulfonic acid)

3D MOL for CFc000160099 ({4-[2-({2-[3-ethylidene-2-hydroxy-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)ethyl]phenyl}oxidanesulfonic acid)

3D SDF for CFc000160099 ({4-[2-({2-[3-ethylidene-2-hydroxy-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)ethyl]phenyl}oxidanesulfonic acid)

3D-SDF for CFc000160099 ({4-[2-({2-[3-ethylidene-2-hydroxy-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)ethyl]phenyl}oxidanesulfonic acid)

PDB for CFc000160099 ({4-[2-({2-[3-ethylidene-2-hydroxy-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)ethyl]phenyl}oxidanesulfonic acid)

3D PDB for CFc000160099 ({4-[2-({2-[3-ethylidene-2-hydroxy-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)ethyl]phenyl}oxidanesulfonic acid)

SMILES for CFc000160099 ({4-[2-({2-[3-ethylidene-2-hydroxy-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)ethyl]phenyl}oxidanesulfonic acid)

INCHI for CFc000160099 ({4-[2-({2-[3-ethylidene-2-hydroxy-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)ethyl]phenyl}oxidanesulfonic acid)

Structure for CFc000160099 ({4-[2-({2-[3-ethylidene-2-hydroxy-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)ethyl]phenyl}oxidanesulfonic acid)

3D Structure for CFc000160099 ({4-[2-({2-[3-ethylidene-2-hydroxy-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)ethyl]phenyl}oxidanesulfonic acid)