(1S,2R,7aS)-2,4,5,7a-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol
PubChem CID: 101609001
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | DTXSID101164402, (1S,2R,7aS)-2,4,5,7a-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol, 99901-23-2 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 311.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,2R,7aS)-1,4,4,7a-tetramethyl-2,5-dihydro-1H-inden-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C13H20O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHUYBIUXLMLCJM-BREBYQMCSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -4.658 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.417 |
| Compound Name | (1S,2R,7aS)-2,4,5,7a-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 192.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 192.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8844724 |
| Inchi | InChI=1S/C13H20O/c1-9-10(14)8-11-12(2,3)6-5-7-13(9,11)4/h5,7-10,14H,6H2,1-4H3/t9-,10-,13+/m1/s1 |
| Smiles | C[C@@H]1[C@@H](C=C2[C@]1(C=CCC2(C)C)C)O |
| Nring | 6.0 |
| 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