6-[(2R,3S)-4-(2-hydroxy-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol
PubChem CID: 76331995
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3104946 |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | 6-[(2R,3S)-4-(2-hydroxy-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C21H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HWEDUYYNFQNDIU-QWHCGFSZSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.368 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.949 |
| Compound Name | 6-[(2R,3S)-4-(2-hydroxy-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.033473488888889 |
| Inchi | InChI=1S/C21H26O6/c1-12(5-14-7-18(24-3)19(25-4)9-16(14)22)13(2)6-15-8-20-21(10-17(15)23)27-11-26-20/h7-10,12-13,22-23H,5-6,11H2,1-4H3/t12-,13+/m0/s1 |
| Smiles | C[C@H](CC1=CC2=C(C=C1O)OCO2)[C@@H](C)CC3=CC(=C(C=C3O)OC)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