4-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol
PubChem CID: 56838440
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| Topological Polar Surface Area | 97.6 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C21H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FVHJOQIXLMDURD-MGPUTAFESA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.919 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.014 |
| Compound Name | 4-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 390.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3476212571428583 |
| Inchi | InChI=1S/C21H26O7/c1-25-16-9-13(10-17(26-2)19(16)24)20-15(11-23)14-7-12(5-4-6-22)8-18(27-3)21(14)28-20/h7-10,15,20,22-24H,4-6,11H2,1-3H3/t15-,20+/m0/s1 |
| Smiles | COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C(=C3)OC)O)OC)CCCO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sambucus Williamsii (Plant) Rel Props:Source_db:cmaup_ingredients