(10'Z)-10'-butylidene-12'-propylspiro[2-benzofuran-3,11'-9-oxatricyclo[5.3.2.01,7]dodec-5-ene]-1,8'-dione
PubChem CID: 44575264
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| Compound Synonyms | CHEMBL519465 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 782.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (10'Z)-10'-butylidene-12'-propylspiro[2-benzofuran-3,11'-9-oxatricyclo[5.3.2.01,7]dodec-5-ene]-1,8'-dione |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C25H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WXOFSAKMVZUYNE-ZHZULCJRSA-N |
| Fcsp3 | 0.52 |
| Logs | -5.433 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.161 |
| Compound Name | (10'Z)-10'-butylidene-12'-propylspiro[2-benzofuran-3,11'-9-oxatricyclo[5.3.2.01,7]dodec-5-ene]-1,8'-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.7220724482758625 |
| Inchi | InChI=1S/C25H28O4/c1-3-5-14-20-24-16-10-6-9-15-23(24,22(27)28-20)19(11-4-2)25(24)18-13-8-7-12-17(18)21(26)29-25/h7-9,12-15,19H,3-6,10-11,16H2,1-2H3/b20-14- |
| Smiles | CCC/C=C\1/C23CCCC=CC2(C(C34C5=CC=CC=C5C(=O)O4)CCC)C(=O)O1 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients