2-[(2R,4aR,8R,8aR)-8-methoxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol
PubChem CID: 57404492
Connections displayed (default: 10).
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| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 312.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[(2R,4aR,8R,8aR)-8-methoxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C16H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HGKRVDDOQIUQDS-RRCSTGOVSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.429 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.72 |
| Compound Name | 2-[(2R,4aR,8R,8aR)-8-methoxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 254.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 254.41 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4840667999999995 |
| Inchi | InChI=1S/C16H30O2/c1-14(2,17)12-7-10-15(3)8-6-9-16(4,18-5)13(15)11-12/h12-13,17H,6-11H2,1-5H3/t12-,13-,15-,16-/m1/s1 |
| Smiles | C[C@]12CCC[C@@]([C@@H]1C[C@@H](CC2)C(C)(C)O)(C)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Genuflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Source_db:cmaup_ingredients