(2R,3R,4R,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 6915839
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | SCHEMBL3294556 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 341.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3R,4R,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C14H20O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PQQITYGQJLPDFC-DHGKCCLASA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -0.56 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.833 |
| Compound Name | (2R,3R,4R,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 316.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7909153818181821 |
| Inchi | InChI=1S/C14H20O8/c15-6-10-11(18)12(19)13(20)14(22-10)21-4-3-7-1-2-8(16)9(17)5-7/h1-2,5,10-20H,3-4,6H2/t10-,11-,12-,13-,14-/m1/s1 |
| Smiles | C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coptis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Neopicrorhiza Scrophulariiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Veronica Thymoides (Plant) Rel Props:Source_db:cmaup_ingredients