[3,4,5-Trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate
PubChem CID: 278591
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| Compound Synonyms | [3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate, Salicin, 6-benzoate, SCHEMBL2534984, DTXSID30871583, NSC 128308, Populoside, Salicin 6-benzoate, Salicin 6'-benzoate, Salicin benzoate, NSC128308, .beta.-D-Glucopyranoside, 6-benzoate, PD163463, 2-(hydroxymethyl)phenyl 6-O-benzoylhexopyranoside |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 495.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C20H22O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HHSKNLJWHGXWPK-UHFFFAOYSA-N |
| Fcsp3 | 0.35 |
| Logs | -2.624 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.785 |
| Compound Name | [3,4,5-Trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 390.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4053484571428574 |
| Inchi | InChI=1S/C20H22O8/c21-10-13-8-4-5-9-14(13)27-20-18(24)17(23)16(22)15(28-20)11-26-19(25)12-6-2-1-3-7-12/h1-9,15-18,20-24H,10-11H2 |
| Smiles | C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OC3=CC=CC=C3CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Populus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients