6-[(2S,3R)-4-(6-hydroxy-1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol
PubChem CID: 10473570
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| Compound Synonyms | CHEMBL3104943 |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | 6-[(2S,3R)-4-(6-hydroxy-1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C20H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | INGQRUQCHRFZGR-TXEJJXNPSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.581 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.013 |
| Compound Name | 6-[(2S,3R)-4-(6-hydroxy-1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.996756461538462 |
| Inchi | InChI=1S/C20H22O6/c1-11(3-13-5-17-19(7-15(13)21)25-9-23-17)12(2)4-14-6-18-20(8-16(14)22)26-10-24-18/h5-8,11-12,21-22H,3-4,9-10H2,1-2H3/t11-,12+ |
| Smiles | C[C@H](CC1=CC2=C(C=C1O)OCO2)[C@@H](C)CC3=CC4=C(C=C3O)OCO4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saururus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all