(3S,3aS,5aR,6R,9R,9aS,9bS)-6,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID: 11119093
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL459399 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 409.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,3aS,5aR,6R,9R,9aS,9bS)-6,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C15H24O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JZWIOLGEFWVOLI-PDIQHLCYSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -2.806 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.439 |
| Compound Name | (3S,3aS,5aR,6R,9R,9aS,9bS)-6,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 268.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 268.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4802885999999997 |
| Inchi | InChI=1S/C15H24O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h8-12,16,18H,4-7H2,1-3H3/t8-,9-,10+,11-,12+,14-,15+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@]3([C@@H](CC[C@@]([C@@H]3[C@H]2OC1=O)(C)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all