ChemFOnt: Showing chemical card for (1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol (CFc000281463)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:32:52 UTC

Chemfont ID

CFc000281463

Molecule Identification

Common Name

(1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol

Definition

(1r,2r,4r,5s)-(+)-p-menthane-2,5-diol is a member of the class of compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring (1r,2r,4r,5s)-(+)-p-menthane-2,5-diol is soluble (in water) and a very weakly acidic compound (based on its pKa). (1r,2r,4r,5s)-(+)-p-menthane-2,5-diol can be found in cornmint, which makes (1r,2r,4r,5s)-(+)-p-menthane-2,5-diol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₁₈O₃

Average Molecular Weight

174.2374

Monoisotopic Molecular Weight

174.125594442

IUPAC Name

(1R,2R,4S,5R)-5-(propan-2-yl)cyclohexane-1,2,4-triol

Traditional Name

(1R,2R,4S,5R)-5-isopropylcyclohexane-1,2,4-triol

CAS Registry Number

27525-58-2

SMILES

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

InChI Identifier

InChI=1S/C9H18O3/c1-5(2)6-3-8(11)9(12)4-7(6)10/h5-12H,3-4H2,1-2H3/t6-,7+,8-,9-/m1/s1

InChI Key

OBMLZGDTTDRNLZ-BZNPZCIMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Cyclohexanols

Alternative Parents

Substituents

Cyclohexanol
Cyclitol or derivatives
Cyclic alcohol
Polyol
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0301947)

Food

Herb and spice

Herb

Cornmint (FooDB: FOOD00111)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	197 g/L	ALOGPS
logP	-0.29	ALOGPS
logP	-0.16	ChemAxon
logS	0.05	ALOGPS
pKa (Strongest Acidic)	13.81	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	45.88 m³·mol⁻¹	ChemAxon
Polarizability	19.44 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

HMDB0301947

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001660

KNApSAcK ID

Not Available

Chemspider ID

59696218

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 (1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol (CFc000281463)

MOL for CFc000281463 ((1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol)

3D MOL for CFc000281463 ((1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol)

3D SDF for CFc000281463 ((1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol)

3D-SDF for CFc000281463 ((1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol)

PDB for CFc000281463 ((1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol)

3D PDB for CFc000281463 ((1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol)

SMILES for CFc000281463 ((1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol)

INCHI for CFc000281463 ((1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol)

Structure for CFc000281463 ((1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol)

3D Structure for CFc000281463 ((1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol)