(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[[(E)-3-hydroxyprop-1-enoxy]methyl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
PubChem CID: 163187188
Connections displayed (default: 10).
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| Topological Polar Surface Area | 147.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 461.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[[(E)-3-hydroxyprop-1-enoxy]methyl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C18H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZCDXFTYPYJCBBM-GHDOGOLHSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -1.424 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.276 |
| Compound Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[[(E)-3-hydroxyprop-1-enoxy]methyl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 402.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.8347266285714299 |
| Inchi | InChI=1S/C18H26O10/c1-24-11-6-10(9-26-5-3-4-19)7-12(25-2)17(11)28-18-16(23)15(22)14(21)13(8-20)27-18/h3,5-7,13-16,18-23H,4,8-9H2,1-2H3/b5-3+/t13-,14-,15+,16-,18+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)CO/C=C/CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Microgynum (Plant) Rel Props:Source_db:cmaup_ingredients