2H-Inden-2-one, 1,4,5,7a-tetrahydro-1,4,4,7a-tetramethyl-, (1S-cis)-
PubChem CID: 162994648
Connections displayed (default: 10).
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| Compound Synonyms | 2H-Inden-2-one, 1,4,5,7a-tetrahydro-1,4,4,7a-tetramethyl-, (1S-cis)-, 99901-22-1, DTXSID901159229 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 346.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,7aS)-1,4,4,7a-tetramethyl-1,5-dihydroinden-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C13H18O |
| Prediction Swissadme | 0.0 |
| Inchi Key | KTDAEZJBJUWAPC-RNCFNFMXSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -3.496 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.667 |
| Compound Name | 2H-Inden-2-one, 1,4,5,7a-tetrahydro-1,4,4,7a-tetramethyl-, (1S-cis)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 190.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 190.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9034732 |
| Inchi | InChI=1S/C13H18O/c1-9-10(14)8-11-12(2,3)6-5-7-13(9,11)4/h5,7-9H,6H2,1-4H3/t9-,13+/m1/s1 |
| Smiles | C[C@@H]1C(=O)C=C2[C@]1(C=CCC2(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Pterocarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cydonia Oblonga (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Cowa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gnaphalium Gaudichaudianum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Rumex Dentatus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Sanguinaria Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Uncaria Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Woodfordia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients