(1S,4R,4aR,6R,8aS)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydronaphthalene-1,6-diol
PubChem CID: 13874497
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 289.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,4R,4aR,6R,8aS)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydronaphthalene-1,6-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C15H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PNPPFTXWBZJPGW-QMIVOQANSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.313 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.577 |
| Compound Name | (1S,4R,4aR,6R,8aS)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydronaphthalene-1,6-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 240.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 240.38 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0283993999999996 |
| Inchi | InChI=1S/C15H28O2/c1-10(2)11-5-8-15(4,17)13-6-7-14(3,16)9-12(11)13/h10-13,16-17H,5-9H2,1-4H3/t11-,12-,13+,14-,15+/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@]([C@@H]2[C@@H]1C[C@](CC2)(C)O)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Araucaria Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cussonia Bancoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Nicotiana Rustica (Plant) Rel Props:Source_db:cmaup_ingredients