5-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,3-benzodioxole
PubChem CID: 14057534
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3290508 |
|---|---|
| Topological Polar Surface Area | 36.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 401.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P05067 |
| Iupac Name | 5-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C21H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZANBLNRUVUOABN-CABCVRRESA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -5.646 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.396 |
| Compound Name | 5-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,3-benzodioxole |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.308697 |
| Inchi | InChI=1S/C21H26O4/c1-14(9-16-5-7-18(22-3)20(11-16)23-4)15(2)10-17-6-8-19-21(12-17)25-13-24-19/h5-8,11-12,14-15H,9-10,13H2,1-4H3/t14-,15+/m1/s1 |
| Smiles | C[C@@H](CC1=CC2=C(C=C1)OCO2)[C@H](C)CC3=CC(=C(C=C3)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Schisandra Glaucescens (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
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