(3aR,4R,5S,7aS)-1-(2-hydroperoxypropan-2-yl)-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-3a,5-dimethyl-5,6,7,7a-tetrahydro-3H-inden-4-ol
PubChem CID: 163003840
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| Topological Polar Surface Area | 69.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aR,4R,5S,7aS)-1-(2-hydroperoxypropan-2-yl)-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-3a,5-dimethyl-5,6,7,7a-tetrahydro-3H-inden-4-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UZFSKYTVNZVLCY-WOTMYXIFSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.794 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.472 |
| Compound Name | (3aR,4R,5S,7aS)-1-(2-hydroperoxypropan-2-yl)-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-3a,5-dimethyl-5,6,7,7a-tetrahydro-3H-inden-4-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2373256 |
| Inchi | InChI=1S/C20H34O4/c1-7-18(5,21)12-13-20(22)14(2)8-9-16-15(17(3,4)24-23)10-11-19(16,20)6/h7,10,14,16,21-23H,1,8-9,11-13H2,2-6H3/t14-,16+,18-,19+,20+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2C(=CC[C@]2([C@]1(CC[C@](C)(C=C)O)O)C)C(C)(C)OO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients