(4aS,5R,8R)-8-(2-hydroxypropan-2-yl)-5-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
PubChem CID: 162964593
Connections displayed (default: 10).
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 328.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aS,5R,8R)-8-(2-hydroxypropan-2-yl)-5-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C14H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HKMVZPUXSBBANG-SUZMYJTESA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -2.017 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.992 |
| Compound Name | (4aS,5R,8R)-8-(2-hydroxypropan-2-yl)-5-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 222.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 222.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2171336 |
| Inchi | InChI=1S/C14H22O2/c1-9-4-7-13(14(2,3)16)12-8-10(15)5-6-11(9)12/h8-9,11,13,16H,4-7H2,1-3H3/t9-,11+,13-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H](C2=CC(=O)CC[C@@H]12)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