(3aR,4S,7aR)-2-acetyl-3a,4-dimethyl-4,6,7,7a-tetrahydro-1H-inden-5-one
PubChem CID: 10512475
Connections displayed (default: 10).
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| Topological Polar Surface Area | 34.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 354.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aR,4S,7aR)-2-acetyl-3a,4-dimethyl-4,6,7,7a-tetrahydro-1H-inden-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C13H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JJZRURWGJILXRH-XTWCZFFVSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -2.353 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.246 |
| Compound Name | (3aR,4S,7aR)-2-acetyl-3a,4-dimethyl-4,6,7,7a-tetrahydro-1H-inden-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 206.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 206.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.161767 |
| Inchi | InChI=1S/C13H18O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11H,4-6H2,1-3H3/t8-,11-,13-/m1/s1 |
| Smiles | C[C@@H]1C(=O)CC[C@H]2[C@@]1(C=C(C2)C(=O)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Armata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Adonis Sutchuenensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Astragalus Ernestii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Berneuxia Thibetica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Bongardia Chrysogonum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Eragrostis Curvula (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Fritillaria Meleagris (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Isophysis Tasmanica (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Lonchocarpus Laxiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Matricaria Matricarioides (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Metasequoia Glyptostroboides (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Plantago Lundborgii (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Sideritis Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Solanum Pseudoquina (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Triadica Sebifera (Plant) Rel Props:Source_db:cmaup_ingredients