(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol
PubChem CID: 667463
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL3500122, AKOS030489538 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 279.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Molecular Formula | C12H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BJRNKVDFDLYUGJ-SVNGYHJRSA-N |
| Fcsp3 | 0.5 |
| Logs | -5.419 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.335 |
| Compound Name | (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 272.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7131528105263156 |
| Inchi | InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m0/s1 |
| Smiles | C1=CC(=CC=C1O)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catunaregam Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Centaurea Corcubionensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dendrophthoe Falcata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dorstenia Barteri (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Rhododendron Luteum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Salvia Cyanescens (Plant) Rel Props:Source_db:cmaup_ingredients