(5S,8R)-9,9-dimethyl-8-(3-oxobutyl)-2-oxaspiro[4.4]nonane-1,7-dione
PubChem CID: 100947293
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 60.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5S,8R)-9,9-dimethyl-8-(3-oxobutyl)-2-oxaspiro[4.4]nonane-1,7-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C14H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SMSUDEVOFTXETG-IINYFYTJSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -3.475 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.782 |
| Compound Name | (5S,8R)-9,9-dimethyl-8-(3-oxobutyl)-2-oxaspiro[4.4]nonane-1,7-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 252.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6662219999999994 |
| Inchi | InChI=1S/C14H20O4/c1-9(15)4-5-10-11(16)8-14(13(10,2)3)6-7-18-12(14)17/h10H,4-8H2,1-3H3/t10-,14+/m0/s1 |
| Smiles | CC(=O)CC[C@H]1C(=O)C[C@]2(C1(C)C)CCOC2=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alibertia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Futschauensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dorstenia Barnimiana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Oxybasis Urbica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rubia Ustulata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Sedum Forsterianum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Uvaria Mocoli (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Verbascum Georgicum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Viguiera Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Zieria Chevalieri (Plant) Rel Props:Source_db:cmaup_ingredients