4-[(2S,3R)-4-(6-hydroxy-1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-6-methoxybenzene-1,3-diol
PubChem CID: 76317393
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| Compound Synonyms | CHEMBL3104945 |
|---|---|
| Topological Polar Surface Area | 88.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | 4-[(2S,3R)-4-(6-hydroxy-1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-6-methoxybenzene-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AZKDNDQVWNXSHU-NWDGAFQWSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.677 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.838 |
| Compound Name | 4-[(2S,3R)-4-(6-hydroxy-1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-6-methoxybenzene-1,3-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8172556615384625 |
| Inchi | InChI=1S/C20H24O6/c1-11(4-13-6-18(24-3)17(23)8-15(13)21)12(2)5-14-7-19-20(9-16(14)22)26-10-25-19/h6-9,11-12,21-23H,4-5,10H2,1-3H3/t11-,12+/m0/s1 |
| Smiles | C[C@H](CC1=CC2=C(C=C1O)OCO2)[C@@H](C)CC3=CC(=C(C=C3O)O)OC |
| Nring | 3.0 |
| 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