(4aR,5R,6S,8R,8aS,9aR)-6,8,9a-trihydroxy-3,5,8a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1]benzofuran-2-one
PubChem CID: 122178797
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| Compound Synonyms | CHEMBL3581366 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4aR,5R,6S,8R,8aS,9aR)-6,8,9a-trihydroxy-3,5,8a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C15H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWULZOCTMRQREI-DBKNABFLSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.127 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.887 |
| Compound Name | (4aR,5R,6S,8R,8aS,9aR)-6,8,9a-trihydroxy-3,5,8a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1]benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 282.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 282.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8424831999999998 |
| Inchi | InChI=1S/C15H22O5/c1-7-9-4-10-8(2)13(18)20-15(10,19)6-14(9,3)12(17)5-11(7)16/h7,9,11-12,16-17,19H,4-6H2,1-3H3/t7-,9-,11+,12-,14+,15-/m1/s1 |
| Smiles | C[C@H]1[C@H](C[C@H]([C@@]2([C@@H]1CC3=C(C(=O)O[C@@]3(C2)O)C)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Plebeia (Plant) Rel Props:Source_db:cmaup_ingredients