[(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] (2R,3S)-3-chloro-2-hydroxy-2-methylbutanoate
PubChem CID: 163013079
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 673.0 |
| 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] (2R,3S)-3-chloro-2-hydroxy-2-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H31ClO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OWLMTGQNBXLNSO-RGQBNRBVSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.425 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.866 |
| 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] (2R,3S)-3-chloro-2-hydroxy-2-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.181 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.181 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 402.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.173573 |
| Inchi | InChI=1S/C20H31ClO6/c1-11(21)19(5,25)16(23)27-15-7-8-18(4)10-13(22)12(17(2,3)24)9-14(18)20(15,6)26/h9,11,14-15,24-26H,7-8,10H2,1-6H3/t11-,14+,15+,18+,19-,20-/m0/s1 |
| Smiles | C[C@@H]([C@@](C)(C(=O)O[C@@H]1CC[C@@]2(CC(=O)C(=C[C@H]2[C@]1(C)O)C(C)(C)O)C)O)Cl |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients