(1S,3aR,8aR)-1-methyl-4-methylidene-2,3,3a,5,6,7,8,8a-octahydroazulen-1-ol
PubChem CID: 163023923
Connections displayed (default: 10).
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 221.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,3aR,8aR)-1-methyl-4-methylidene-2,3,3a,5,6,7,8,8a-octahydroazulen-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C12H20O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZBACDSGBJUIJGT-TUAOUCFPSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -2.884 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.869 |
| Compound Name | (1S,3aR,8aR)-1-methyl-4-methylidene-2,3,3a,5,6,7,8,8a-octahydroazulen-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 180.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 180.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5517041999999996 |
| Inchi | InChI=1S/C12H20O/c1-9-5-3-4-6-11-10(9)7-8-12(11,2)13/h10-11,13H,1,3-8H2,2H3/t10-,11+,12-/m0/s1 |
| Smiles | C[C@@]1(CC[C@@H]2[C@H]1CCCCC2=C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Saltillensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Dasycarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Esenbeckia Hartmanii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Grewia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Salta Triflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Salvia Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Trifolium Montanum (Plant) Rel Props:Source_db:cmaup_ingredients