Parasorbic acid
PubChem CID: 441575
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| Compound Synonyms | Parasorbic acid, PARASORBICACID, 10048-32-5, Hexenollactone, Parascorbic acid, gamma-Hexenolactone, 2-Hexen-5,1-olide, Kyselina paraskorbova, (S)-parasorbic acid, (+)-Parasorbinsaeure, (2S)-2-methyl-2,3-dihydropyran-6-one, DCN48OUK3T, Kyselina paraskorbova [Czech], (+)-Parasorbinsaeure [German], (S)-(+)-5,6-Dihydro-6-methyl-2H-pyran-2-one, 2H-Pyran-2-one, 5,6-dihydro-6-methyl-, (6S)-, BRN 0080685, PARASORBIC ACID [MI], PARASORBIC ACID [IARC], CHEBI:7926, 2-Hexenoic acid, 5-hydroxy-, delta-lactone, DTXSID10893607, (S)-(+)-PARASORBIC ACID, 5-17-09-00130 (Beilstein Handbook Reference), 2H-Pyran-2-one, 5,6-dihydro-6-methyl-, (S)-, 5-hydroxy-2-hexenoic acid delta lactone, (S)-6-METHYL-5,6-DIHYDRO-2-PYRONE, PARASORBIC ACID (IARC), 2H-PYRAN-2-ONE, 5,6-DIHYDRO-6-METHYL-, (S)-(+)-, (s)-2-hexen-5-olide, UNII-DCN48OUK3T, NSC 24508, SCHEMBL2686203, CHEMBL2252704, DTXCID001506736, (+)-(6S)-PARASORBIC ACID, AKOS006278774, DB14121, NS00069814, (6S)-6-methyl-5,6-dihydro-2H-pyran-2-one, C08502, 2H-Pyran-2-one, 5,6-dihydro-6-methyl-(8CI), EN300-7587224, Q27107618, 2H-Pyran-2-one, 5,6-dihydro-6-methyl-(8CI)(9CI) |
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| 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 | 2-pyrone derivatives |
| Deep Smiles | C[C@H]CC=CC=O)O6 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Pyrans |
| Scaffold Graph Node Level | OC1CCCCO1 |
| Classyfire Subclass | Pyranones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 126.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-methyl-2,3-dihydropyran-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8O2 |
| Scaffold Graph Node Bond Level | O=C1C=CCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DYNKRGCMLGUEMN-YFKPBYRVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -0.783 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.872 |
| Synonyms | parasorbic acid |
| Esol Class | Very soluble |
| Functional Groups | O=C1C=CCCO1 |
| Compound Name | Parasorbic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 112.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 112.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 112.13 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.2344936 |
| Inchi | InChI=1S/C6H8O2/c1-5-3-2-4-6(7)8-5/h2,4-5H,3H2,1H3/t5-/m0/s1 |
| Smiles | C[C@H]1CC=CC(=O)O1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Bergenia Ligulata (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Papaver Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Sorbus Aucuparia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Sorbus Tianschanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all