(1S,2S,3S,5R)-2,6,6-Trimethylspiro[bicyclo[3.1.1]heptane-3,1'-cyclohexane]-2'-en-4'-one (CED0080217)

Record Information

Version

1.0

Creation Date

2026-04-03 13:54:38 UTC

Update Date

2026-08-28 14:44:07 UTC

Accession Number

CHEM064776

Identification

Common Name

(1S,2S,3S,5R)-2,6,6-Trimethylspiro[bicyclo[3.1.1]heptane-3,1'-cyclohexane]-2'-en-4'-one

Class

Small Molecule

Description

(1S,2S,3S,5R)-2,6,6-Trimethylspiro[bicyclo[3.1.1]heptane-3,1'-cyclohexane]-2'-en-4'-one belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. This organic compound has the chemical formula C15H22O1 and an average molecular weight of 218.34 g/mol. It is utilized industrially as a fragrance.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₂₂O₁

Average Molecular Mass

218.340 g/mol

Monoisotopic Mass

218.167 g/mol

CAS Registry Number

133636-82-5

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

C[C@H]1[C@@H]2C[C@H](C[C@]11CCC(=O)C=C1)C2(C)C

InChI Identifier

InChI=1S/C15H22O/c1-10-13-8-11(14(13,2)3)9-15(10)6-4-12(16)5-7-15/h4,6,10-11,13H,5,7-9H2,1-3H3/t10-,11+,13-,15-/m0/s1

InChI Key

YBDPZJGWLRHCHO-WJNVRWDZSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2067.0	Log mg/kg	[1200:3700]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
596	Acaricides	Agriculture & land management	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
602	Molluscicides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
604	Pest Attractants	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
607	Rodenticides(1)	Agriculture & land management	Not Available
608	Rodenticides	Agriculture & land management	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Sex hormone-binding globulin	P04278	Humans	Predicted (SEA)	29.7384
Click to view 3D structure	Corticosteroid-binding globulin	P08185	Humans	Predicted (SEA)	25.6124
Click to view 3D structure	G-protein coupled bile acid receptor 1	Q8TDU6	Humans	Predicted (SEA)	92.0178
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	72.5555
Click to view 3D structure	Glucocorticoid receptor	P04150	Humans	Predicted (SEA)	136.47
Click to view 3D structure	Progesterone receptor	Q690N0	Bos taurus	Predicted (SEA)	30.984
Click to view 3D structure	Glucose-6-phosphate 1-dehydrogenase	Q9GRG7	Trypanosoma brucei	Predicted (SEA)	14.7135
Click to view 3D structure	Nuclear receptor subfamily 1 group I member 3	O35627	Mus musculus	Predicted (SEA)	8.56341
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	435.411
Click to view 3D structure	Mineralocorticoid receptor	P08235	Humans	Predicted (SEA)	119.499
Click to view 3D structure	Progesterone receptor	P06401	Humans	Predicted (SEA)	330.47
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	405.75
Click to view 3D structure	Gamma-aminobutyric acid receptor subunit alpha-4	P28471	Rattus norvegicus	Predicted (SEA)	4.51525
Click to view 3D structure	Glucocorticoid receptor	P06536	Rattus norvegicus	Predicted (SEA)	24.4447
Click to view 3D structure	Androgen receptor	P19091	Mus musculus	Predicted (SEA)	52.5482
Click to view 3D structure	Sex hormone-binding globulin	P08689	Rattus norvegicus	Predicted (SEA)	12.5337
Click to view 3D structure	Nuclear receptor subfamily 1 group I member 2	Q9R1A7	Rattus norvegicus	Predicted (SEA)	5.3716
Click to view 3D structure	Steroid 17-alpha-hydroxylase/17,20 lyase	P05093	Humans	Predicted (SEA)	197.348
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	1151.93
Click to view 3D structure	Bile salt export pump	O95342	Humans	Predicted (SEA)	986.272
Click to view 3D structure	Aldo-keto reductase family 1 member B10	O60218	Humans	Predicted (SEA)	402.792
Click to view 3D structure	E3 ubiquitin-protein ligase ZFP91	Q96JP5	Humans	Predicted (SEA)	15.1027
Click to view 3D structure	Tyrosine aminotransferase	P04694	Rattus norvegicus	Predicted (SEA)	3.73676
Click to view 3D structure	3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase	P9WQP7	Mycobacterium tuberculosis	Predicted (SEA)	24.4447
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	2181.41