(2R,4aS,7R)-4a-methyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol
PubChem CID: 44576209
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| Compound Synonyms | Isocyperol, CHEMBL489542, CZFHAODYOVXPIQ-FFHGMXDLSA-N |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,4aS,7R)-4a-methyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 1.0 |
| Inchi Key | CZFHAODYOVXPIQ-FFHGMXDLSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.654 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.894 |
| Compound Name | (2R,4aS,7R)-4a-methyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6350072 |
| Inchi | InChI=1S/C15H24O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12-14,16H,1,3,5-9H2,2,4H3/t12-,13?,14-,15+/m1/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2(CC[C@H](C(=C)C2C1)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Oxyphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cyclea Sutchuenensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients