ChemFOnt: Showing chemical card for 2-Exo-hydroxy-1,8-cineole (CFc000040119)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:25 UTC

Chemfont ID

CFc000040119

Molecule Identification

Common Name

2-Exo-hydroxy-1,8-cineole

Definition

2-exo-hydroxy-1,8-cineole is part of the Steroid hormone biosynthesis, Linoleic acid metabolism, Retinol metabolism, and Bile secretion pathways. It is a substrate for: Cytochrome P450 3A4.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-endo-Hydroxycineole	ChEBI

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

(1R,4S,6S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol

Traditional Name

6-endo-hydroxycineole

CAS Registry Number

Not Available

SMILES

[H][C@]1(O)C[C@]2([H])CC[C@@]1(C)OC2(C)C

InChI Identifier

InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m0/s1

InChI Key

YVCUGZBVCHODNB-OYNCUSHFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxanes

Sub Class

Not Available

Direct Parent

Oxanes

Alternative Parents

Substituents

Oxane
Cyclic alcohol
Secondary alcohol
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

cineole (CHEBI:16271 )
Menthane monoterpenoids (LMPR0102090065 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0059610)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.09 g/L	ALOGPS
logP	1.83	ALOGPS
logP	1.27	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	13.99	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	47.22 m³·mol⁻¹	ChemAxon
Polarizability	19.35 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0059610

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

6857383

PDB ID

Not Available

ChEBI ID

16271

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Exo-hydroxy-1,8-cineole (CFc000040119)

MOL for CFc000040119 (2-Exo-hydroxy-1,8-cineole)

3D MOL for CFc000040119 (2-Exo-hydroxy-1,8-cineole)

3D SDF for CFc000040119 (2-Exo-hydroxy-1,8-cineole)

3D-SDF for CFc000040119 (2-Exo-hydroxy-1,8-cineole)

PDB for CFc000040119 (2-Exo-hydroxy-1,8-cineole)

3D PDB for CFc000040119 (2-Exo-hydroxy-1,8-cineole)

SMILES for CFc000040119 (2-Exo-hydroxy-1,8-cineole)

INCHI for CFc000040119 (2-Exo-hydroxy-1,8-cineole)

Structure for CFc000040119 (2-Exo-hydroxy-1,8-cineole)

3D Structure for CFc000040119 (2-Exo-hydroxy-1,8-cineole)