2-Methyltetrahydrofuran-3-one

  • GreenMolBD CID : 21
  • Molecular Formula : C5H8O2
  • Molecular Weight : 100.117
  • Exact Molecular Mass : 100.052
  • IUPAC Name : 2-methyloxolan-3-one
  • InChI : InChI=1S/C5H8O2/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3
  • InChI Key : FCWYQRVIQDNGBI-UHFFFAOYSA-N
  • Canonical SMILES : CC1C(=O)CCO1
  • Isomeric SMILES : CC1C(=O)CCO1
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as furanones. These are compounds containing a furan ring bearing a ketone group.

1.2. Taxonomy Tree

1.3. Alternative Parent

Tetrahydrofurans; Cyclic ketones; Oxacyclic compounds; Dialkyl ethers; Organic oxides; Hydrocarbon derivatives;

1.4. Molecular Framework

Aliphatic heteromonocyclic compounds

1.5. Substituents

3-furanone; Tetrahydrofuran; Cyclic ketone; Ketone; Oxacycle; Ether; Dialkyl ether; Organic oxygen compound; Organic oxide; Hydrocarbon derivative; Organooxygen compound; Carbonyl group; Aliphatic heteromonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
0.3643 26.3 0 2 7 0 0 0 2.5038 133.986 105.957 0.747219

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-99.162943 1.47 -5.094 -10.73773 0.55026 5.644

4. Compound Reactivity

DLP nRFG nLMR
9 1 3

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 1.10896 14772.9 0.046387 Mild None Moderate Degradable 2.31172 136.461

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
2-METHYLTETRAHYDROFURAN-3-ONE
3188-00-9
2-Methyl tetrahydro-3-furanone
2-Methyloxolan-3-one
2-Methyltetrahydro-3-furanone
Dihydro-2-methyl-3(2H)-furanone
3(2H)-Furanone, dihydro-2-methyl-
coffee furanone
Dihydro-2-methyl-3-furanone
Tetrahydro-2-methylfuran-3-one
2-Methyl-3-oxotetrahydrofuran
2-Methyl-3-ketotetrahydrofuran
2-Methyldihydrofuran-3(2H)-one
2-Methyl-2H-furan-3-one
BRN 1341334
FEMA No. 3373
2-Methyl-4,5-dihydro-3(2H)-furanone
EINECS 221-685-4
2-methyl-3-tetrahydrofuranone
FCWYQRVIQDNGBI-UHFFFAOYSA-N
PubChem7120
AC1Q2RJY
2-methyldihydrofuran-3-one
AC1L2C8O
ACMC-1CS71
DSSTox_CID_27677
DSSTox_RID_82494
DSSTox_GSID_47677
2-Methyltetrhydro-3-furanone
5-17-09-00023 (Beilstein Handbook Reference)
KSC490E2R
SCHEMBL183398
2-methyl-tetrahydrofuran-3-one
2-Methyl-3-oxo-tetrahydrofuran
Jsp005919
Tetrahydro-2-methyl-3-furanone
CHEMBL3188615
DTXSID9047677
CTK3J0228
FCWYQRVIQDNGBI-UHFFFAOYSA-
FEMA 3373
KS-00000BZJ
2-Methyl-3(2H)-dihydrofuranone
Dihyro-2-methyl-3(2H)-furanone
MolPort-000-145-970
2-Methyldihydro-3(2H)-furanone #
Tox21_302600
2-Methyl-4,5-dihydro-furan-3-one
ANW-27216
MFCD00010423
2-Methyl-dihydro-(2H)-furan-3-one
2-Methyltetrahydro-3-furanone, 98%
AKOS015842741
AC-8268
AN-8204
LS-2961
RTR-013474
TRA0047100
VZ25003
NCGC00256784-01
159551-39-0
AK-46720
BR-46720
HE000156
KB-84691
SC-03396
CAS-3188-00-9
DB-003305
ST2410104
TR-013474
2-Methyltetrahydrofuran-3-one, >=97%, FG
FT-0613085
M1055
ST51053931
W5377
M-4818
2-Methyltetrahydrofuran-3-one, natural, 97%, FG
I14-0745
Q-100397
InChI=1/C5H8O2/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
2-Methyltetrahydrofuran-3-one
Abelmoschus esculentus (L.) Moench Pod 3
Mangifera indica Fruit 7
Tamarindus indica Fruit 12

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
53 peroxisome proliferator activated receptor delta PPARD Homo sapiens 21.8724 743212

10. Chemical Vendors

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