(9'Z)-9'-butylidene-11'-propylspiro[2-benzofuran-3,10'-8-oxatricyclo[4.3.2.01,6]undec-4-ene]-1,7'-dione
PubChem CID: 59146374
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| Compound Synonyms | SCHEMBL11987223 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 767.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (9'Z)-9'-butylidene-11'-propylspiro[2-benzofuran-3,10'-8-oxatricyclo[4.3.2.01,6]undec-4-ene]-1,7'-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Is Pains | False |
| Molecular Formula | C24H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GMWSMENUALPKGU-UYRXBGFRSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (9'Z)-9'-butylidene-11'-propylspiro[2-benzofuran-3,10'-8-oxatricyclo[4.3.2.01,6]undec-4-ene]-1,7'-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.183 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 378.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.30037302857143 |
| Inchi | InChI=1S/C24H26O4/c1-3-5-13-19-23-15-9-8-14-22(23,21(26)27-19)18(10-4-2)24(23)17-12-7-6-11-16(17)20(25)28-24/h6-8,11-14,18H,3-5,9-10,15H2,1-2H3/b19-13- |
| Smiles | CCC/C=C\1/C23CCC=CC2(C(C34C5=CC=CC=C5C(=O)O4)CCC)C(=O)O1 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients