ChemFOnt: Showing chemical card for ({2-[2,4-bis(acetyloxy)-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl}oxy)sulfonic acid (CFc000157336)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:43:56 UTC

Chemfont ID

CFc000157336

Molecule Identification

Common Name

({2-[2,4-bis(acetyloxy)-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl}oxy)sulfonic acid

Definition

({2-[2,4-bis(acetyloxy)-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl}oxy)sulfonic acid belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on ({2-[2,4-bis(acetyloxy)-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl}oxy)sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
({2-[2,4-bis(acetyloxy)-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl}oxy)sulfonate	Generator
({2-[2,4-bis(acetyloxy)-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl}oxy)sulphonate	Generator
({2-[2,4-bis(acetyloxy)-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl}oxy)sulphonic acid	Generator

Chemical Formula

C₁₉H₂₆O₁₀S

Average Molecular Weight

446.47

Monoisotopic Molecular Weight

446.124668211

IUPAC Name

({2-[2,4-bis(acetyloxy)-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl}oxy)sulfonic acid

Traditional Name

{2-[2,4-bis(acetyloxy)-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl}oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCC(OS(O)(=O)=O)C(=C)C1C(OC(C)=O)C2OC2(C)C(=O)C1OC(C)=O

InChI Identifier

InChI=1S/C19H26O10S/c1-9(2)7-8-13(29-30(23,24)25)10(3)14-15(26-11(4)20)17(22)19(6)18(28-19)16(14)27-12(5)21/h7,13-16,18H,3,8H2,1-2,4-6H3,(H,23,24,25)

InChI Key

ATJPJENJSXARFT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Bisabolane sesquiterpenoid
Sesquiterpenoid
Alpha-acyloxy ketone
Oxepane
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Dicarboxylic acid or derivatives
Organic sulfuric acid or derivatives
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	0.65 g/L	ALOGPS
logP	0.19	ALOGPS
logP	1.35	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	145.8 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	102.07 m³·mol⁻¹	ChemAxon
Polarizability	43.12 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

HMDB0176928

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 ({2-[2,4-bis(acetyloxy)-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl}oxy)sulfonic acid (CFc000157336)

MOL for CFc000157336 (({2-[2,4-bis(acetyloxy)-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl}oxy)sulfonic acid)

3D MOL for CFc000157336 (({2-[2,4-bis(acetyloxy)-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl}oxy)sulfonic acid)

3D SDF for CFc000157336 (({2-[2,4-bis(acetyloxy)-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl}oxy)sulfonic acid)

3D-SDF for CFc000157336 (({2-[2,4-bis(acetyloxy)-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl}oxy)sulfonic acid)

PDB for CFc000157336 (({2-[2,4-bis(acetyloxy)-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl}oxy)sulfonic acid)

3D PDB for CFc000157336 (({2-[2,4-bis(acetyloxy)-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl}oxy)sulfonic acid)

SMILES for CFc000157336 (({2-[2,4-bis(acetyloxy)-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl}oxy)sulfonic acid)

INCHI for CFc000157336 (({2-[2,4-bis(acetyloxy)-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl}oxy)sulfonic acid)

Structure for CFc000157336 (({2-[2,4-bis(acetyloxy)-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl}oxy)sulfonic acid)

3D Structure for CFc000157336 (({2-[2,4-bis(acetyloxy)-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl}oxy)sulfonic acid)