cis/trans-5-Methyltetrahydro-2-furanmethanol

  • GreenMolBD CID : 24
  • Molecular Formula : C6H12O2
  • Molecular Weight : 116.16
  • Exact Molecular Mass : 116.084
  • IUPAC Name : (5-methyloxolan-2-yl)methanol
  • InChI : InChI=1S/C6H12O2/c1-5-2-3-6(4-7)8-5/h5-7H,2-4H2,1H3
  • InChI Key : PCZHHBOJPSQUNS-UHFFFAOYSA-N
  • Canonical SMILES : CC1CCC(O1)CO
  • Isomeric SMILES : CC1CCC(O1)CO
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.

1.2. Taxonomy Tree

1.3. Alternative Parent

Oxacyclic compounds; Dialkyl ethers; Primary alcohols; Hydrocarbon derivatives;

1.4. Molecular Framework

Aliphatic heteromonocyclic compounds

1.5. Substituents

Tetrahydrofuran; Oxacycle; Ether; Dialkyl ether; Organic oxygen compound; Hydrocarbon derivative; Primary alcohol; Organooxygen compound; Alcohol; Aliphatic heteromonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
0.5462 29.46 1 2 8 1 0 0 3.06548 165.759 128.426 0.700778

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-118.049076 0.74 -3.6 -10.18099 2.98198 6.581

4. Compound Reactivity

DLP nRFG nLMR
6 0 2

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Non-Carcinogen Non-Mutagen Toxic 2.04445 18899.7 0.0580235 Mild None Moderate Degradable 1.49864 466.102

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes Yes

7. Synonyms

Name
6126-49-4
(5-methyloxolan-2-yl)methanol
Tetrahydro-5-methylfuran-2-methanol
2-Furanmethanol, tetrahydro-5-methyl-
PCZHHBOJPSQUNS-UHFFFAOYSA-N
5-methyltetrahydrofuran-2-methanol
Tetrahydro-5-methyl-2-furanmethanol
2-Furanmethanol,tetrahydro-5-methyl-
(5-methyl-tetrahydro-furan-2-yl)-methanol
5-Methyltetrahydrofuran-2-methanol,cis & trans
CIS-2-HYDROXYMETHYL-5-METHYLOXOLANE
EINECS 228-096-1
5-Methyloxolane-2-methanol
SCHEMBL354898
TETRAHYDRO-5-METHYL-2-FURANMETHANOL (TRANS)
AC1L257D
5-(Hydroxymethyl)tetrahydro-2-furanol
AKOS019267824
(5-Methyltetrahydrofuran-2-yl)methanol
Furfuryl alcohol, tetrahydro-5-methyl-
MCULE-1587985152
NE53961
54774-28-6
HE149790
HE315607
cis/trans-5-Methyltetrahydro-2-furanmethanol

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
cis/trans-5-Methyltetrahydro-2-furanmethanol
Abelmoschus esculentus (L.) Moench Pod 3

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
355429344MuseChemSource URLSource DetailR018454Source Record URL
104336262ABI ChemSource URLSource DetailAC1L257DSource Record URL
241122708ChemMolSource URLSource Detail99131812Source Record URL
299201469Aurora Fine Chemicals LLCSource URLSource DetailA11.784.183Source Record URL
291282055Aurora Fine Chemicals LLCSource URLSource DetailK14.800.770Source Record URL
321910748AcadechemSource URLSource DetailACDS-025865Source Record URL
318576897Chem-Space.com DatabaseSource URLSource DetailCSC000694552Source Record URL
347244236LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN01313420Source Record URL
349165360Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0683506Source Record URL
342424374Wubei-BiochemSource URLSource DetailWB016652SUSource Record URL
313532201ChemhereSource URLSource DetailAchem138903Source Record URL
347729696Yuhao ChemicalSource URLSource DetailRT14154Source Record URL
164300496Chembase.cnSource URLSource Detail244586Source Record URL
3603140271717 CheMall CorporationSource URLSource DetailBG07155315Source Record URL
225180377Aurum Pharmatech LLCSource URLSource DetailNE53961Source Record URL
253467893MculeSource URLSource DetailMCULE-1587985152Source Record URL
214267092AKos Consulting & SolutionsSource URLSource DetailAKOS019267824Source Record URL