alpha-Angelica lactone
PubChem CID: 11559
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| Compound Synonyms | alpha-Angelica lactone, 591-12-8, alpha-Angelicalactone, 5-Methylfuran-2(3H)-one, 5-Methyl-2(3H)-furanone, 5-methyl-3H-furan-2-one, 2(3H)-FURANONE, 5-METHYL-, 4-Hydroxypent-3-enoic acid lactone, delta(2)-Angelica lactone, 4-Hydroxy-3-pentenoic acid gamma-lactone, .alpha.-Angelica lactone, gamma-Methyl-beta,gamma-crotonolactone, alpha-Angelicalacton, delta(sup 2)-Angelica lactone, FEMA No. 3293, CCRIS 3594, .beta.,.gamma.-Angelica lactone, NSC 654, a-angelicalactone, beta,gamma-Angelica lactone, a-Angelica lactone, EINECS 209-701-8, .DELTA.2-Angelica lactone, UNII-29CRF6L9C5, .delta.(2)-Angelica lactone, BRN 0108394, 29CRF6L9C5, DTXSID7047693, CHEBI:36433, AI3-04326, NSC-654, .alpha.-angelicalactone, alpha(beta,gamma or delta2)-Angelica lactone, 3-Pentenoic acid, 4-hydroxy-, gamma-lactone, MFCD00005375, 4-Methyl-2(3H)-furanone, PENT-3-EN-4-OLIDE, NSC654, 4-Hydroxy-3-pentenoic acid .gamma.-lactone, .GAMMA.-ANGELICA LACTONE, DTXCID5027693, 3-Pentenoic acid, 4-hydroxy-, .gamma.-lactone, 2,3-Dihydro-5-methyl-2-furanone, 2-Oxo-5-methyl-2,3-dihydrofuran, 5-17-09-00120 (Beilstein Handbook Reference), .ALPHA.-ANGELICA LACTONE [FHFI], 2,3-DIHYDRO-5-METHYLFURAN-2-ONE, 5-METHYL-2,3-DIHYDRO-2-FURANONE, ANGELICA LACTONE .ALPHA.-FORM [MI], .gamma.-Methyl-.beta.,.gamma.-crotonolactone, Penten-3-oic acid, 4-hydroxy-, .gamma.-lactone, 4-HYDROXY-3-PENTENOIC ACID.GAMMA.-LACTONE, 4-Hydroxy-3-pentenoic acid ?-lactone, 3-Penten-4-olide, a-angelicalacton, , A-Angelicalactone, ?-Angelica lactone, b,g-Angelica lactone, alpha -Angelica lactone, g-Methyl-b,g-crotonolactone, WLN: T5OV CHJ E1, GAMMA-ANGELICA LACTONE, alpha-Angelica lactone, 98%, CHEMBL478640, 4-Hydroxypent-3-enoate lactone, 4-Hydroxy-3-pentenoate g-lactone, ANGELICA LACTONE ALPHA-FORM, 5-methyl-2,3-dihydrofuran-2-one, alpha-Angelica lactone, 98%, FG, 3-Pentenoic acid, .gamma.-lactone, 4-Hydroxy-3-pentenoate I3-lactone, HY-N0548, Tox21_303997, 4-Hydroxy-3-pentenoate gamma-lactone, AKOS015866998, SB60998, 4-Hydroxy-3-pentenoic acid I3-lactone, NCGC00356975-01, CAS-591-12-8, FA106390, PENTEN-3-OIC ACID, GAMMA-LACTONE, SY049831, a-Angelica lactone, =90% sum of isomers, alpha-Angelica lactone, analytical standard, DB-053321, A1090, CS-0009076, NS00012893, EN300-90517, 4-HYDROXY-3-PENTENOIC ACIDGAMMA-LACTONE, D88375, .alpha.(.beta.,.gamma. or .DELTA.2)-Angelica lactone, 3-PENTENOIC ACID,4-HYDROXY,LACTONE ALPHA-ANGELICA-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 | CC1CCCC1 |
| Deep Smiles | O=CCC=CO5)C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Dihydrofurans |
| Scaffold Graph Node Level | OC1CCCO1 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 124.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methyl-3H-furan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H6O2 |
| Scaffold Graph Node Bond Level | O=C1CC=CO1 |
| Inchi Key | QOTQFLOTGBBMEX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 5-methyl-2(3h)-furanone (α-angelica lactone), alpha-angelicalactone |
| Esol Class | Very soluble |
| Functional Groups | CC1=CCC(=O)O1 |
| Compound Name | alpha-Angelica lactone |
| Exact Mass | 98.0368 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 98.0368 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 98.1 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2H,3H2,1H3 |
| Smiles | CC1=CCC(=O)O1 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Averrhoa Bilimbi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9700533