[(1S,2R,4aR,8aR)-1-acetyloxy-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: 162948699
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 784.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2R,4aR,8aR)-1-acetyloxy-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 | 2.1 |
| Molecular Formula | C22H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PPEMTMOKMZIGKS-RUGJIEMDSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -3.826 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.216 |
| Compound Name | [(1S,2R,4aR,8aR)-1-acetyloxy-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 | 408.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.331144200000001 |
| Inchi | InChI=1S/C22H32O7/c1-12-21(6,28-12)18(25)27-17-8-9-20(5)11-15(24)14(19(3,4)26)10-16(20)22(17,7)29-13(2)23/h10,12,16-17,26H,8-9,11H2,1-7H3/t12-,16-,17-,20-,21+,22+/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)OC(=O)C)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