(1S,2S)-1-[4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propane-1,2,3-triol
PubChem CID: 101416577
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 149.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 465.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2S)-1-[4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propane-1,2,3-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C20H26O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWUZZVCYDQUXQD-WEFJBSGNSA-N |
| Fcsp3 | 0.4 |
| Logs | -1.815 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.159 |
| Compound Name | (1S,2S)-1-[4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propane-1,2,3-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 410.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7473046965517247 |
| Inchi | InChI=1S/C20H26O9/c1-27-16-7-12(3-5-13(16)23)20(26)18(10-22)29-15-6-4-11(8-17(15)28-2)19(25)14(24)9-21/h3-8,14,18-26H,9-10H2,1-2H3/t14-,18+,19-,20+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@H]([C@@H](CO)OC2=C(C=C(C=C2)[C@@H]([C@H](CO)O)O)OC)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gmelina Arborea (Plant) Rel Props:Source_db:cmaup_ingredients