(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-methylbut-2-enoxy)oxane-3,4,5-triol
PubChem CID: 90842945
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| Topological Polar Surface Area | 99.4 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 263.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-methylbut-2-enoxy)oxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Is Pains | False |
| Molecular Formula | C11H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GQJQCKUJCHMTNF-YBTJCZCISA-N |
| Fcsp3 | 0.8181818181818182 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-methylbut-2-enoxy)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.126 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 248.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 248.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6806049999999997 |
| Inchi | InChI=1S/C11H20O6/c1-6(2)3-4-16-11-10(15)9(14)8(13)7(5-12)17-11/h3,7-15H,4-5H2,1-2H3/t7-,8-,9+,10-,11?/m1/s1 |
| Smiles | CC(=CCOC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients