4-(beta-d-Glucopyranosyloxy)benzyl 4-hydroxybenzyl ether
PubChem CID: 11972303
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| Compound Synonyms | 4-(beta-d-glucopyranosyloxy)benzyl 4-hydroxybenzyl ether |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 447.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(4-hydroxyphenyl)methoxymethyl]phenoxy]oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C20H24O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | URINFYYBTXOQCT-OUUBHVDSSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.875 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.87 |
| Compound Name | 4-(beta-d-Glucopyranosyloxy)benzyl 4-hydroxybenzyl ether |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 392.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9957476571428578 |
| Inchi | InChI=1S/C20H24O8/c21-9-16-17(23)18(24)19(25)20(28-16)27-15-7-3-13(4-8-15)11-26-10-12-1-5-14(22)6-2-12/h1-8,16-25H,9-11H2/t16-,17-,18+,19-,20-/m1/s1 |
| Smiles | C1=CC(=CC=C1COCC2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gastrodia Elata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all