ChemFOnt: Showing chemical card for [3-methyl-4-oxo-6-(propan-2-yl)cyclohex-2-en-1-yl]oxidanesulfonic acid (CFc000163098)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:53:41 UTC

Chemfont ID

CFc000163098

Molecule Identification

Common Name

[3-methyl-4-oxo-6-(propan-2-yl)cyclohex-2-en-1-yl]oxidanesulfonic acid

Definition

[3-methyl-4-oxo-6-(propan-2-yl)cyclohex-2-en-1-yl]oxidanesulfonic acid belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Based on a literature review very few articles have been published on [3-methyl-4-oxo-6-(propan-2-yl)cyclohex-2-en-1-yl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[3-Methyl-4-oxo-6-(propan-2-yl)cyclohex-2-en-1-yl]oxidanesulfonate	Generator
[3-Methyl-4-oxo-6-(propan-2-yl)cyclohex-2-en-1-yl]oxidanesulphonate	Generator
[3-Methyl-4-oxo-6-(propan-2-yl)cyclohex-2-en-1-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₁₀H₁₆O₅S

Average Molecular Weight

248.29

Monoisotopic Molecular Weight

248.071844789

IUPAC Name

[3-methyl-4-oxo-6-(propan-2-yl)cyclohex-2-en-1-yl]oxidanesulfonic acid

Traditional Name

(6-isopropyl-3-methyl-4-oxocyclohex-2-en-1-yl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)C1CC(=O)C(C)=CC1OS(O)(=O)=O

InChI Identifier

InChI=1S/C10H16O5S/c1-6(2)8-5-9(11)7(3)4-10(8)15-16(12,13)14/h4,6,8,10H,5H2,1-3H3,(H,12,13,14)

InChI Key

ZBQSWUBDVIOWLS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Menthane monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
P-menthane monoterpenoid
Cyclohexenone
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Ketone
Cyclic ketone
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.58 g/L	ALOGPS
logP	-0.73	ALOGPS
logP	1.8	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	58.83 m³·mol⁻¹	ChemAxon
Polarizability	24.49 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

HMDB0182690

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 [3-methyl-4-oxo-6-(propan-2-yl)cyclohex-2-en-1-yl]oxidanesulfonic acid (CFc000163098)

MOL for CFc000163098 ([3-methyl-4-oxo-6-(propan-2-yl)cyclohex-2-en-1-yl]oxidanesulfonic acid)

3D MOL for CFc000163098 ([3-methyl-4-oxo-6-(propan-2-yl)cyclohex-2-en-1-yl]oxidanesulfonic acid)

3D SDF for CFc000163098 ([3-methyl-4-oxo-6-(propan-2-yl)cyclohex-2-en-1-yl]oxidanesulfonic acid)

3D-SDF for CFc000163098 ([3-methyl-4-oxo-6-(propan-2-yl)cyclohex-2-en-1-yl]oxidanesulfonic acid)

PDB for CFc000163098 ([3-methyl-4-oxo-6-(propan-2-yl)cyclohex-2-en-1-yl]oxidanesulfonic acid)

3D PDB for CFc000163098 ([3-methyl-4-oxo-6-(propan-2-yl)cyclohex-2-en-1-yl]oxidanesulfonic acid)

SMILES for CFc000163098 ([3-methyl-4-oxo-6-(propan-2-yl)cyclohex-2-en-1-yl]oxidanesulfonic acid)

INCHI for CFc000163098 ([3-methyl-4-oxo-6-(propan-2-yl)cyclohex-2-en-1-yl]oxidanesulfonic acid)

Structure for CFc000163098 ([3-methyl-4-oxo-6-(propan-2-yl)cyclohex-2-en-1-yl]oxidanesulfonic acid)

3D Structure for CFc000163098 ([3-methyl-4-oxo-6-(propan-2-yl)cyclohex-2-en-1-yl]oxidanesulfonic acid)