[(1R,2R,4aS,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate
PubChem CID: 162979594
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| Topological Polar Surface Area | 76.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 648.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2R,4aS,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | COBSHSDADSYWJI-HEXZBGTPSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.527 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.42 |
| Compound Name | [(1R,2R,4aS,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.515821000000001 |
| Inchi | InChI=1S/C20H30O5/c1-11(2)13-9-15-18(4,10-14(13)21)8-7-16(19(15,5)23)24-17(22)20(6)12(3)25-20/h12,15-16,23H,7-10H2,1-6H3/t12-,15+,16+,18-,19+,20+/m0/s1 |
| Smiles | C[C@H]1[C@](O1)(C)C(=O)O[C@@H]2CC[C@]3(CC(=O)C(=C(C)C)C[C@H]3[C@@]2(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