(3R,5S)-9-hydroxy-3,4,5-trimethyl-5,6,7,8-tetrahydro-3H-benzo[f][1]benzofuran-2-one
PubChem CID: 162991938
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 354.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,5S)-9-hydroxy-3,4,5-trimethyl-5,6,7,8-tetrahydro-3H-benzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C15H18O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WNVJFXCXPGTUNO-IONNQARKSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.829 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.312 |
| Compound Name | (3R,5S)-9-hydroxy-3,4,5-trimethyl-5,6,7,8-tetrahydro-3H-benzo[f][1]benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9006638666666666 |
| Inchi | InChI=1S/C15H18O3/c1-7-5-4-6-10-11(7)8(2)12-9(3)15(17)18-14(12)13(10)16/h7,9,16H,4-6H2,1-3H3/t7-,9+/m0/s1 |
| Smiles | C[C@H]1CCCC2=C(C3=C([C@H](C(=O)O3)C)C(=C12)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Sylvatica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Flourensia Cernua (Plant) Rel Props:Source_db:cmaup_ingredients