(3R,3aR,5R,6S,8aR,9aR)-6-hydroxy-3,5,8a-trimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID: 71719414
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| Compound Synonyms | CHEMBL2332643 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 414.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,3aR,5R,6S,8aR,9aR)-6-hydroxy-3,5,8a-trimethyl-3,3a,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 | YYFKBQHEOQEXAG-BOZOUTQXSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.535 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.259 |
| Compound Name | (3R,3aR,5R,6S,8aR,9aR)-6-hydroxy-3,5,8a-trimethyl-3,3a,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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7213955999999992 |
| Inchi | InChI=1S/C15H22O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h6,8-10,12-13,16H,4-5,7H2,1-3H3/t8-,9-,10-,12+,13-,15-/m1/s1 |
| Smiles | C[C@H]1[C@H](CC[C@]2(C1=C[C@@H]3[C@H](C(=O)O[C@@H]3C2)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all