(4aS,5R,8R,8aR,9aS)-8-hydroxy-3,5,8a-trimethyl-4,4a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID: 162862834
Connections displayed (default: 10).
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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 | 425.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4aS,5R,8R,8aR,9aS)-8-hydroxy-3,5,8a-trimethyl-4,4a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RZNATETXOLMHBQ-JDRMZHCHSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.458 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.497 |
| Compound Name | (4aS,5R,8R,8aR,9aS)-8-hydroxy-3,5,8a-trimethyl-4,4a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7402955999999996 |
| Inchi | InChI=1S/C15H22O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h8,11-13,16H,4-7H2,1-3H3/t8-,11+,12+,13-,15-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]([C@]2([C@H]1CC3=C(C(=O)O[C@H]3C2)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Deliciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lepidium Apetalum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Momordica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients