[1R-(1α,2β,4β,6α)]-2,2,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane (CED0171438)

Record Information

Version

1.0

Creation Date

2016-06-03 13:17:12 UTC

Update Date

2026-03-27 01:55:45 UTC

Accession Number

CHEM045442

Identification

Common Name

[1R-(1α,2β,4β,6α)]-2,2,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane

Class

Small Molecule

Description

[1R-(1α,2β,4β,6α)]-2,2,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. This compound has the formula C10H16O and an average molecular weight of 152.24 g/mol. It has been identified in two recorded sources: power cables (Electrical & Electronic Equipment) and drinking water (Drinking water & water supply). The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₆O

Average Molecular Mass

152.237 g/mol

Monoisotopic Mass

152.120 g/mol

CAS Registry Number

19894-99-6

IUPAC Name

(1R,2R,4S,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.0^{2,4}]octane

Traditional Name

(1R,2R,4S,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.0^{2,4}]octane

SMILES

[H][C@]12C[C@@]3([H])C[C@@]([H])([C@@]1(C)O2)C3(C)C

InChI Identifier

InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3/t6-,7-,8+,10-/m1/s1

InChI Key

NQFUSWIGRKFAHK-BDNRQGISSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Pinane monoterpenoid
Oxepane
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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

Property	Value	Source
Water Solubility	0.086 g/L	ALOGPS
logP	2.77	ALOGPS
logP	1.98	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.53 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	43.41 m³·mol⁻¹	ChemAxon
Polarizability	17.79 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0900000000-ddcfc606959a7449e960	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udr-0900000000-27f4a921f802509eb89f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f79-2900000000-96c60378c19c652815ce	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0900000000-a7f6744a94ae77e3c616	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0900000000-1ba7af232da08250f6ec	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f79-0900000000-67cce55b83b305c5fec0	Not Available	View Spectrum

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
2029.0	Log mg/kg	[1100:3600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
604	Pest Attractants	Agriculture & land management	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	Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform	Q76MZ3	Mus musculus	Predicted (SEA)	1.32344
Click to view 3D structure	Ferritin heavy chain	P02794	Humans	Predicted (SEA)	4.67095
Click to view 3D structure	Prothrombin	P00734	Humans	Predicted (SEA)	6674.79
Click to view 3D structure	Neuronal acetylcholine receptor subunit alpha-7	P36544	Humans	Predicted (SEA)	5151.21
Click to view 3D structure	Sigma intracellular receptor 2	Q5BJF2	Humans	Predicted (SEA)	7591.31
Click to view 3D structure	NS3	A3EZJ3	Hepatitis C virus	Predicted (SEA)	5928.69
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	6929.52
Click to view 3D structure	Coagulation factor X	P00742	Humans	Predicted (SEA)	7530.74
Click to view 3D structure	Gamma-aminobutyric acid receptor subunit alpha-4	P28471	Rattus norvegicus	Predicted (SEA)	84.4664
Click to view 3D structure	Glycine receptor subunit alpha-2	P22771	Rattus norvegicus	Predicted (SEA)	13.1565
Click to view 3D structure	Urokinase-type plasminogen activator	P00749	Humans	Predicted (SEA)	7341.03
Click to view 3D structure	G-protein coupled bile acid receptor 1	Q8TDU6	Humans	Predicted (SEA)	6663.89
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	7736.19
Click to view 3D structure	4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT5	Q11128	Humans	Predicted (SEA)	97.1558
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	7750.59
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	7743.35
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	7743.74
Click to view 3D structure	Glucocorticoid receptor	P04150	Humans	Predicted (SEA)	7533.31
Click to view 3D structure	Neutrophil elastase	P08246	Humans	Predicted (SEA)	7344.22
Click to view 3D structure	Aldo-keto reductase family 1 member B10	O60218	Humans	Predicted (SEA)	5982.56
Click to view 3D structure	S-adenosyl-L-methionine:delta24-sterol-C-methyltransferase	Q43445	Glycine max	Predicted (SEA)	27.5586
Click to view 3D structure	Chymotrypsin-C	Q99895	Humans	Predicted (SEA)	5935.54
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	7739.69
Click to view 3D structure	Eukaryotic initiation factor 4A-I	P60843	Mus musculus	Predicted (SEA)	39.5474
Click to view 3D structure	Plasminogen	P00747	Humans	Predicted (SEA)	7594.66