[(1S,2R,4aR,8aR)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
PubChem CID: 162999307
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| Topological Polar Surface Area | 96.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 682.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2R,4aR,8aR)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C20H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VECYAIQTJJYURG-IHEJIDKXSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.443 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.716 |
| Compound Name | [(1S,2R,4aR,8aR)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 366.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8371148 |
| Inchi | InChI=1S/C20H30O6/c1-11-20(6,26-11)16(22)25-15-7-8-18(4)10-13(21)12(17(2,3)23)9-14(18)19(15,5)24/h9,11,14-15,23-24H,7-8,10H2,1-6H3/t11-,14-,15-,18-,19+,20+/m1/s1 |
| Smiles | C[C@@H]1[C@@](O1)(C)C(=O)O[C@@H]2CC[C@@]3(CC(=O)C(=C[C@H]3[C@]2(C)O)C(C)(C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients