(4aR,5R,8R,8aS)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
PubChem CID: 101672521
Connections displayed (default: 10).
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 354.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aR,5R,8R,8aS)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CRCZCBACTUVJBA-LPTSXCQYSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.687 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.438 |
| Compound Name | (4aR,5R,8R,8aS)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.890001 |
| Inchi | InChI=1S/C15H24O2/c1-9-5-6-13(15(3,4)17)12-7-10(2)14(16)8-11(9)12/h7,9,11-13,17H,5-6,8H2,1-4H3/t9-,11+,12+,13-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]([C@@H]2[C@H]1CC(=O)C(=C2)C)C(C)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chiloscyphus Rivularis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Conocarpus Erectus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fabiana Imbricata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lupinus Pilosus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Magnolia Fraseri (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rubus Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients