(2S)-2'-methoxyspiro[3,4-dihydrochromene-2,6'-cyclohex-2-ene]-1',4'-dione
PubChem CID: 163063413
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2'-methoxyspiro[3,4-dihydrochromene-2,6'-cyclohex-2-ene]-1',4'-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C15H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZYXVNXXRKJOSNN-HNNXBMFYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.819 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.824 |
| Compound Name | (2S)-2'-methoxyspiro[3,4-dihydrochromene-2,6'-cyclohex-2-ene]-1',4'-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 258.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 258.269 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.799676810526316 |
| Inchi | InChI=1S/C15H14O4/c1-18-13-8-11(16)9-15(14(13)17)7-6-10-4-2-3-5-12(10)19-15/h2-5,8H,6-7,9H2,1H3/t15-/m0/s1 |
| Smiles | COC1=CC(=O)C[C@]2(C1=O)CCC3=CC=CC=C3O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aloe Deltoideodonta (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Bauhinia Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Crinum Latifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Leitneria Floridana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Notholaena Aschenborniana (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Thermopsis Mollis (Plant) Rel Props:Source_db:cmaup_ingredients