[(1S,4S,4aS,8aR)-6-methyl-4-propan-2-yl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]methanol
PubChem CID: 163088534
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 267.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,4S,4aS,8aR)-6-methyl-4-propan-2-yl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]methanol |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C15H26O |
| Prediction Swissadme | 1.0 |
| Inchi Key | ISYMMRJPYSWIPM-QPSCCSFWSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.158 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.26 |
| Compound Name | [(1S,4S,4aS,8aR)-6-methyl-4-propan-2-yl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]methanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3799064 |
| Inchi | InChI=1S/C15H26O/c1-10(2)13-7-5-12(9-16)14-6-4-11(3)8-15(13)14/h4,10,12-16H,5-9H2,1-3H3/t12-,13+,14+,15+/m1/s1 |
| Smiles | CC1=CC[C@H]2[C@H](CC[C@H]([C@@H]2C1)C(C)C)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lophophora Williamsii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Porophyllum Ruderale (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Traversia Baccharoides (Plant) Rel Props:Source_db:cmaup_ingredients