(1'S,2'Z,3S,7'R,8'R)-2'-butylidene-8'-propylspiro[2-benzofuran-3,9'-3-oxatricyclo[5.2.2.01,5]undec-5-ene]-1,4'-dione
PubChem CID: 101580864
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 765.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1'S,2'Z,3S,7'R,8'R)-2'-butylidene-8'-propylspiro[2-benzofuran-3,9'-3-oxatricyclo[5.2.2.01,5]undec-5-ene]-1,4'-dione |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C24H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KKXDPTDDMLHVAK-MUSNRYMWSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.416 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.044 |
| Compound Name | (1'S,2'Z,3S,7'R,8'R)-2'-butylidene-8'-propylspiro[2-benzofuran-3,9'-3-oxatricyclo[5.2.2.01,5]undec-5-ene]-1,4'-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.183 |
| Formal Charge | 0.0 |
| 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 | -5.438973028571429 |
| Inchi | InChI=1S/C24H26O4/c1-3-5-11-20-23-13-12-15(14-19(23)22(26)27-20)17(8-4-2)24(23)18-10-7-6-9-16(18)21(25)28-24/h6-7,9-11,14-15,17H,3-5,8,12-13H2,1-2H3/b20-11-/t15-,17-,23+,24+/m1/s1 |
| Smiles | CCC/C=C\1/[C@]23CC[C@H](C=C2C(=O)O1)[C@H]([C@]34C5=CC=CC=C5C(=O)O4)CCC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients