(2S,3R,4S,5S,6R)-2-(2-hydroxy-4-prop-2-enylphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
PubChem CID: 71473353
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| Topological Polar Surface Area | 179.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 577.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-(2-hydroxy-4-prop-2-enylphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C20H28O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GHZWHDLXUIQDKB-YASBDLPGSA-N |
| Fcsp3 | 0.6 |
| Logs | -1.845 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.076 |
| Compound Name | (2S,3R,4S,5S,6R)-2-(2-hydroxy-4-prop-2-enylphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 444.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2687104064516135 |
| Inchi | InChI=1S/C20H28O11/c1-2-3-9-4-5-12(10(21)6-9)30-20-18(27)16(25)15(24)13(31-20)8-29-19-17(26)14(23)11(22)7-28-19/h2,4-6,11,13-27H,1,3,7-8H2/t11-,13-,14+,15-,16+,17-,18-,19+,20-/m1/s1 |
| Smiles | C=CCC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scilla Scilloides (Plant) Rel Props:Source_db:cmaup_ingredients