Sedanolide
PubChem CID: 5018391
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Sedanolide, 6415-59-4, 3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one, 3-butyl-3a,4,5,6-tetrahydroisobenzofuran-1(3H)-one, trans-Sedanolide, Sedanolid, CCRIS 7108, trans-Neocnidilide, Sedanolide, trans-, 3-Butyl-3a,4,5,6-tetrahydro-1(3H)-isobenzofuranone, 1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, 3-butyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-1-one, 3-Butyl-3a,4,5,6-tetrahydro-1(3H)-isobenzofuranone, 9CI, SCHEMBL7651293, 1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, (3S,3aR)-, CHEMBL2165230, CHEBI:167849, DTXSID001027843, EAA56733, HY-N2114, MFCD00171327, AKOS006281161, FS41667, AC-34894, MS-23054, DB-054619, CS-0018635, NS00018347, 3-butyl-3a,4,5,6-tetrahydro-3H-2-benzouran-1-one, Q21099594 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Description | Constituent of celery oil. Neocnidilide is found in many foods, some of which are dill, coriander, wild celery, and green vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 255.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42275, P81908 |
| Iupac Name | 3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Class | Isobenzofurans |
| Xlogp | 3.3 |
| Superclass | Organoheterocyclic compounds |
| Molecular Formula | C12H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UPJFTVFLSIQQAV-UHFFFAOYSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.944 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 3.398 |
| Synonyms | 3-Butyl-3a,4,5,6-tetrahydro-1(3H)-isobenzofuranone, 9CI, Sedanolide, 3-Butyl-3a,4,5,6-tetrahydro-1(3H)-isobenzofuranone, 9ci, Neocnidilide, Neocnidilide, cis-(-)-isomer, Neocnidilide, (trans)-isomer, Neocnidilide, (cis)-isomer |
| Compound Name | Sedanolide |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 194.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 194.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -2.9065988 |
| Inchi | InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3 |
| Smiles | CCCCC1C2CCCC=C2C(=O)O1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Isobenzofurans |
- 1. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all