[(2R,3S,4R,5R,6S)-6-(3,5-dihydroxyphenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 132566158
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| Compound Synonyms | CHEMBL3919933 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4R,5R,6S)-6-(3,5-dihydroxyphenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C21H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IPCXJFISPBQSHV-UVENFXTOSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -1.823 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.234 |
| Compound Name | [(2R,3S,4R,5R,6S)-6-(3,5-dihydroxyphenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 434.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.861713012903226 |
| Inchi | InChI=1S/C21H22O10/c22-10-16-20(31-17(26)6-3-11-1-4-12(23)5-2-11)18(27)19(28)21(30-16)29-15-8-13(24)7-14(25)9-15/h1-9,16,18-25,27-28H,10H2/b6-3+/t16-,18-,19-,20-,21-/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3=CC(=CC(=C3)O)O)CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tadehagi Triquetrum (Plant) Rel Props:Source_db:cmaup_ingredients