5-[(2S,3R,4S,5S)-5-(2,3-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole
PubChem CID: 46228348
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| Compound Synonyms | CHEMBL603427 |
|---|---|
| Topological Polar Surface Area | 46.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 471.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 5-[(2S,3R,4S,5S)-5-(2,3-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C21H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LRAAAHJAYCYQAG-NXIGZUMLSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -5.642 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.167 |
| Compound Name | 5-[(2S,3R,4S,5S)-5-(2,3-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.804830061538462 |
| Inchi | InChI=1S/C21H24O5/c1-12-13(2)20(15-6-5-7-17(22-3)21(15)23-4)26-19(12)14-8-9-16-18(10-14)25-11-24-16/h5-10,12-13,19-20H,11H2,1-4H3/t12-,13+,19+,20+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@H](O[C@@H]1C2=CC3=C(C=C2)OCO3)C4=C(C(=CC=C4)OC)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Kadsura (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all