(2S,4aS,7R,8aR)-7-(3-hydroxyprop-1-en-2-yl)-4a-methyl-1-methylidene-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol
PubChem CID: 12096253
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 | 334.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,4aS,7R,8aR)-7-(3-hydroxyprop-1-en-2-yl)-4a-methyl-1-methylidene-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ADOJPZPXLMKAGB-QPSCCSFWSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.125 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.409 |
| Compound Name | (2S,4aS,7R,8aR)-7-(3-hydroxyprop-1-en-2-yl)-4a-methyl-1-methylidene-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8807009999999997 |
| Inchi | InChI=1S/C15H24O2/c1-10(9-16)12-4-6-15(3)7-5-14(17)11(2)13(15)8-12/h12-14,16-17H,1-2,4-9H2,3H3/t12-,13+,14+,15+/m1/s1 |
| Smiles | C[C@@]12CC[C@H](C[C@H]1C(=C)[C@H](CC2)O)C(=C)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycosmis Chlorosperma (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Myrica Gale (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rosa Canina (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Stachys Sylvatica (Plant) Rel Props:Source_db:cmaup_ingredients