ChemFOnt: Showing chemical card for (7,7a-dimethyl-4'-methylidene-4-{[(2E)-3-(methylsulfanyl)prop-2-enoyl]oxy}-2'-oxo-octahydrospiro[indene-2,3'-oxolane]-3-yl)oxidanesulfonic acid (CFc000163298)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:54:02 UTC

Chemfont ID

CFc000163298

Molecule Identification

Common Name

(7,7a-dimethyl-4'-methylidene-4-{[(2E)-3-(methylsulfanyl)prop-2-enoyl]oxy}-2'-oxo-octahydrospiro[indene-2,3'-oxolane]-3-yl)oxidanesulfonic acid

Definition

(7,7a-dimethyl-4'-methylidene-4-{[(2E)-3-(methylsulfanyl)prop-2-enoyl]oxy}-2'-oxo-octahydrospiro[indene-2,3'-oxolane]-3-yl)oxidanesulfonic 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 (7,7a-dimethyl-4'-methylidene-4-{[(2E)-3-(methylsulfanyl)prop-2-enoyl]oxy}-2'-oxo-octahydrospiro[indene-2,3'-oxolane]-3-yl)oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(7,7a-Dimethyl-4'-methylidene-4-{[(2E)-3-(methylsulfanyl)prop-2-enoyl]oxy}-2'-oxo-octahydrospiro[indene-2,3'-oxolane]-3-yl)oxidanesulfonate	Generator
(7,7a-Dimethyl-4'-methylidene-4-{[(2E)-3-(methylsulphanyl)prop-2-enoyl]oxy}-2'-oxo-octahydrospiro[indene-2,3'-oxolane]-3-yl)oxidanesulphonate	Generator
(7,7a-Dimethyl-4'-methylidene-4-{[(2E)-3-(methylsulphanyl)prop-2-enoyl]oxy}-2'-oxo-octahydrospiro[indene-2,3'-oxolane]-3-yl)oxidanesulphonic acid	Generator

Chemical Formula

C₁₉H₂₆O₈S₂

Average Molecular Weight

446.53

Monoisotopic Molecular Weight

446.106910145

IUPAC Name

(7,7a-dimethyl-4'-methylidene-4-{[(2E)-3-(methylsulfanyl)prop-2-enoyl]oxy}-2'-oxo-octahydrospiro[indene-2,3'-oxolane]-3-yl)oxidanesulfonic acid

Traditional Name

7,7a-dimethyl-4'-methylidene-4-{[(2E)-3-(methylsulfanyl)prop-2-enoyl]oxy}-2'-oxo-hexahydro-1H-spiro[indene-2,3'-oxolane]-3-yloxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(SC)=C(\[H])C(=O)OC1CCC(C)C2(C)CC3(C(OS(O)(=O)=O)C12)C(=C)COC3=O

InChI Identifier

InChI=1S/C19H26O8S2/c1-11-5-6-13(26-14(20)7-8-28-4)15-16(27-29(22,23)24)19(10-18(11,15)3)12(2)9-25-17(19)21/h7-8,11,13,15-16H,2,5-6,9-10H2,1,3-4H3,(H,22,23,24)/b8-7+

InChI Key

HCAUCOHPAXZZPR-BQYQJAHWSA-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
Sesquiterpenoid
Vinylogous thioester
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Gamma butyrolactone
Dicarboxylic acid or derivatives
Acrylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Organic sulfuric acid or derivatives
Thioenolether
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Sulfenyl compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
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	0.15 g/L	ALOGPS
logP	0.53	ALOGPS
logP	2.58	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	116.2 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	106.13 m³·mol⁻¹	ChemAxon
Polarizability	43.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0182890

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 (7,7a-dimethyl-4'-methylidene-4-{[(2E)-3-(methylsulfanyl)prop-2-enoyl]oxy}-2'-oxo-octahydrospiro[indene-2,3'-oxolane]-3-yl)oxidanesulfonic acid (CFc000163298)

MOL for CFc000163298 ((7,7a-dimethyl-4'-methylidene-4-{[(2E)-3-(methylsulfanyl)prop-2-enoyl]oxy}-2'-oxo-octahydrospiro[indene-2,3'-oxolane]-3-yl)oxidanesulfonic acid)

3D MOL for CFc000163298 ((7,7a-dimethyl-4'-methylidene-4-{[(2E)-3-(methylsulfanyl)prop-2-enoyl]oxy}-2'-oxo-octahydrospiro[indene-2,3'-oxolane]-3-yl)oxidanesulfonic acid)

3D SDF for CFc000163298 ((7,7a-dimethyl-4'-methylidene-4-{[(2E)-3-(methylsulfanyl)prop-2-enoyl]oxy}-2'-oxo-octahydrospiro[indene-2,3'-oxolane]-3-yl)oxidanesulfonic acid)

3D-SDF for CFc000163298 ((7,7a-dimethyl-4'-methylidene-4-{[(2E)-3-(methylsulfanyl)prop-2-enoyl]oxy}-2'-oxo-octahydrospiro[indene-2,3'-oxolane]-3-yl)oxidanesulfonic acid)

PDB for CFc000163298 ((7,7a-dimethyl-4'-methylidene-4-{[(2E)-3-(methylsulfanyl)prop-2-enoyl]oxy}-2'-oxo-octahydrospiro[indene-2,3'-oxolane]-3-yl)oxidanesulfonic acid)

3D PDB for CFc000163298 ((7,7a-dimethyl-4'-methylidene-4-{[(2E)-3-(methylsulfanyl)prop-2-enoyl]oxy}-2'-oxo-octahydrospiro[indene-2,3'-oxolane]-3-yl)oxidanesulfonic acid)

SMILES for CFc000163298 ((7,7a-dimethyl-4'-methylidene-4-{[(2E)-3-(methylsulfanyl)prop-2-enoyl]oxy}-2'-oxo-octahydrospiro[indene-2,3'-oxolane]-3-yl)oxidanesulfonic acid)

INCHI for CFc000163298 ((7,7a-dimethyl-4'-methylidene-4-{[(2E)-3-(methylsulfanyl)prop-2-enoyl]oxy}-2'-oxo-octahydrospiro[indene-2,3'-oxolane]-3-yl)oxidanesulfonic acid)

Structure for CFc000163298 ((7,7a-dimethyl-4'-methylidene-4-{[(2E)-3-(methylsulfanyl)prop-2-enoyl]oxy}-2'-oxo-octahydrospiro[indene-2,3'-oxolane]-3-yl)oxidanesulfonic acid)

3D Structure for CFc000163298 ((7,7a-dimethyl-4'-methylidene-4-{[(2E)-3-(methylsulfanyl)prop-2-enoyl]oxy}-2'-oxo-octahydrospiro[indene-2,3'-oxolane]-3-yl)oxidanesulfonic acid)