(2S,3R,4S,5R)-2-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxane-3,4,5-triol
PubChem CID: 71818552
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| Compound Synonyms | CHEMBL4641043, BDBM50537879 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 492.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C19H20O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SSPZYLNFWHZLPD-QCIURMBNSA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -3.501 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.84 |
| Compound Name | (2S,3R,4S,5R)-2-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8872270888888893 |
| Inchi | InChI=1S/C19H20O8/c20-12-5-2-10(3-6-12)1-4-11-7-13(21)8-14(22)18(11)27-19-17(25)16(24)15(23)9-26-19/h1-8,15-17,19-25H,9H2/b4-1+/t15-,16+,17-,19+/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2O)O)/C=C/C3=CC=C(C=C3)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fallopia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients