(1R,4R,4aR,6S,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-1,4a-diol
PubChem CID: 16681228
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 328.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4R,4aR,6S,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-1,4a-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C15H28O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ILKOUNVJNNDKIK-FMKNKJFCSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.419 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.514 |
| Compound Name | (1R,4R,4aR,6S,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-1,4a-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 256.38 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4849932 |
| Inchi | InChI=1S/C15H28O3/c1-10-5-6-12(16)14(4)8-7-11(13(2,3)17)9-15(10,14)18/h10-12,16-18H,5-9H2,1-4H3/t10-,11+,12-,14+,15-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]([C@]2([C@]1(C[C@H](CC2)C(C)(C)O)O)C)O |
| 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