Rel-Magnosalicin
PubChem CID: 70682799
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| Compound Synonyms | Rel-Magnosalicin, CHEMBL2088629, (2R,3R,4R,5S)-2,4-dimethyl-3,5-bis(2,4,5-trimethoxyphenyl)oxolane |
|---|---|
| Topological Polar Surface Area | 64.599 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 546.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R,4R,5S)-2,4-dimethyl-3,5-bis(2,4,5-trimethoxyphenyl)oxolane |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C24H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XCWBENSTFQIQNV-LHEXPUQLSA-N |
| Fcsp3 | 0.5 |
| Logs | -5.581 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.856 |
| Compound Name | Rel-Magnosalicin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.913432212903227 |
| Inchi | InChI=1S/C24H32O7/c1-13-23(15-9-19(27-5)21(29-7)11-17(15)25-3)14(2)31-24(13)16-10-20(28-6)22(30-8)12-18(16)26-4/h9-14,23-24H,1-8H3/t13-,14-,23+,24+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@H](O[C@@H]1C2=CC(=C(C=C2OC)OC)OC)C)C3=CC(=C(C=C3OC)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all