(4S,4aR,5S,8aS)-4-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one
PubChem CID: 162934881
Connections displayed (default: 10).
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| Topological Polar Surface Area | 50.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 367.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4S,4aR,5S,8aS)-4-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SJIYIVOHXKBNGK-UNNXFLIFSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.702 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.481 |
| Compound Name | (4S,4aR,5S,8aS)-4-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4814519555555554 |
| Inchi | InChI=1S/C15H20O3/c1-8-7-18-13-11(8)14(17)15(3)9(2)5-4-6-10(15)12(13)16/h7,9-10,14,17H,4-6H2,1-3H3/t9-,10+,14+,15+/m0/s1 |
| Smiles | C[C@H]1CCC[C@H]2[C@@]1([C@@H](C3=C(C2=O)OC=C3C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zanthoxylum Integrifoliolum (Plant) Rel Props:Source_db:cmaup_ingredients