Senkyunolide C
PubChem CID: 642374
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| Compound Synonyms | Senkyunolide C, 91652-78-7, (3Z)-3-butylidene-5-hydroxy-2-benzofuran-1-one, (Z)-5-Hydroxy-3-butylidene-phthalide, SenkyunolideC, SCHEMBL2639883, CHEBI:228936, HY-N1285, AKOS032949102, DA-67541, CS-0016689, (3Z)-3-butylidene-5-hydroxy-2-benzouran-1-one, (3Z)-3-butylidene-5-hydroxy-2-benzofuran-1(3H)-one, 3-[(Z)-Butylidene]-5-hydroxyisobenzofuran-1(3H)-one, 1(3H)-isobenzofuranone, 3-butylidene-5-hydroxy-, (3Z)-, InChI=1/C12H12O3/c1-2-3-4-11-10-7-8(13)5-6-9(10)12(14)15-11/h4-7,13H,2-3H2,1H3/b11-4 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 283.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3Z)-3-butylidene-5-hydroxy-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C12H12O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NRENRLOUWSVYIA-WCIBSUBMSA-N |
| Fcsp3 | 0.25 |
| Logs | -2.875 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.382 |
| Compound Name | Senkyunolide C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 204.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.053095 |
| Inchi | InChI=1S/C12H12O3/c1-2-3-4-11-10-7-8(13)5-6-9(10)12(14)15-11/h4-7,13H,2-3H2,1H3/b11-4- |
| Smiles | CCC/C=C\1/C2=C(C=CC(=C2)O)C(=O)O1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Datura Inoxia (Plant) Rel Props:Source_db:cmaup_ingredients