delta-HEXALACTONE
PubChem CID: 13204
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| Compound Synonyms | delta-Hexalactone, 823-22-3, delta-Hexanolactone, 6-methyloxan-2-one, 5-Methyl-delta-valerolactone, delta-Caprolactone, 5-Hydroxyhexanoic acid lactone, 2H-Pyran-2-one, tetrahydro-6-methyl-, .delta.-Caprolactone, Tetrahydro-6-methyl-2H-pyran-2-one, .delta.-Hexalactone, Hexanolactone, 5-Hexalactone, 5-Hexanolide, Hexalactone, delta-, 6-Methylvalerolactone, Hexanoic acid, 5-hydroxy-, lactone, FEMA No. 3167, (+/-)-5-Hexanolide, .delta.-Hexanolide, 5-hydroxy-Hexanoate, delta-Methyl-delta-valerolactone, .delta.-Hexanolactone, UNII-C8456O4551, 6-Methyl-d-valerolactone, EINECS 212-511-8, (R/S)-delta-Hexalactone, MFCD00083574, NSC-32863, .delta.-Methyl-.delta.-valerolactone, NSC-134774, .DELTA.-HEXALACTONE-, 5-Methyl-5-hydroxypentanoic acid lactone, 5-hydroxy-Hexanoic acid lactone, C8456O4551, Hexanoic acid, 5-hydroxy-, .delta.-lactone, DTXSID30862431, .DELTA.-HEXALACTONE [FHFI], 6-Methyltetrahydro-2H-pyran-2-one, (+/-)-.DELTA.-HEXALACTONE, NSC 32863, NSC 134774, 6-METHYL-.DELTA.-VALEROLACTONE, 2H-Pyran-2-one, 6-methyl, tetrahydro, Hexanoic acid, .delta.-lactone, d-Hexalactone, delta-Hexanolide, ?-Hexalactone, (+/-)-delta-Hexalactone, 5-Hexanolide, 5-Hydroxyhexanoic acid lactone, , A-Hexanolactone, ()-5-Hexanolide, (RS)-delta-Hexalactone, DELTA-HEXALACTONE-, delta-Hexalactone, >=98%, SCHEMBL538695, DTXCID40811197, (RS)-.DELTA.-HEXALACTONE, CHEBI:172408, delta-Hexalactone, >=98%, FG, (+/-)-DELTA-HEXALACTONE, NSC32863, 6-METHYL-DELTA-VALEROLACTONE, MFCD01863072, NSC134774, 6-Methyltetrahydro-2H-pyran-2-one #, AKOS005206840, FD04209, SB46869, AS-56639, DA-41276, Hexanoic acid, 5-hydroxy-, delta-lactone, SY048899, SY313605, H0759, NS00012559, EN300-29539, D90945, Q27275313, ()--Hexalactone, 5-Hexanolide, 5-Hydroxyhexanoic acid lactone |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Lactones |
| Deep Smiles | CCCCCC=O)O6 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Lactones |
| Description | Isolated from coconut oil (Cocos nucifera), heated milk fat, butter, chicken fat and yoghurtand is also in various fruits e.g. papaya, pineapple, raspberry, strawberry and plums [DFC]. 5-Methyl-delta-valerolactone is found in milk and milk products, animal foods, and fruits. |
| Scaffold Graph Node Level | OC1CCCCO1 |
| Classyfire Subclass | Delta valerolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 98.7 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methyloxan-2-one |
| Class | Lactones |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.0 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Delta valerolactones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O2 |
| Scaffold Graph Node Bond Level | O=C1CCCCO1 |
| Inchi Key | RZTOWFMDBDPERY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | (RS)-delta-Hexalactone, 5-Caprolactone, 5-Hexanolactone, 5-Hexanolide, 5-hydroxy-Hexanoic acid lactone, 5-Hydroxyhexanoic acid lactone, 5-Methyl-d-valerolactone, 5-Methyl-delta-valerolactone, 6-Methyl-d-valerolactone, 6-Methyltetrahydro-2H-pyran-2-one, 6-Methylvalerolactone, d-Hexalactone, delta-Caprolactone, delta-Hexalactone, delta-Hexanolactone, delta-Hexanolide, delta-Methyl-delta-valerolactone, Dihydrosorbinol, FEMA 3167, Hexanolactone, Tetrahydro-6-methyl-2H-pyran-2-one, Δ-hexanolactone, Epsilon-Caprolactone, 5-Hydroxy-hexanoate, 5-Hydroxy-hexanoic acid, 5-Hydroxy-hexanoic acid lactone, 5-Hydroxyhexanoate, 5-Hydroxyhexanoic acid, 6-Methyl-D-valerolactone, d-hexalactone |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | delta-HEXALACTONE |
| Kingdom | Organic compounds |
| Exact Mass | 114.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 114.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 114.14 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H10O2/c1-5-3-2-4-6(7)8-5/h5H,2-4H2,1H3 |
| Smiles | CC1CCCC(=O)O1 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Delta valerolactones |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Fragaria Vesca (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3095