(2S,3R,4R,5S,6R)-2-[2-hydroxy-4-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 16057518
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4R,5S,6R)-2-[2-hydroxy-4-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -2.3 |
| Is Pains | False |
| Molecular Formula | C13H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AWHHJEGHYHOVRN-SYLRKERUSA-N |
| Fcsp3 | 0.5384615384615384 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (2S,3R,4R,5S,6R)-2-[2-hydroxy-4-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.1 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 302.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 302.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5338583714285715 |
| Inchi | InChI=1S/C13H18O8/c14-4-6-1-2-8(7(16)3-6)20-13-12(19)11(18)10(17)9(5-15)21-13/h1-3,9-19H,4-5H2/t9-,10-,11-,12-,13-/m1/s1 |
| Smiles | C1=CC(=C(C=C1CO)O)O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pyrus Calleryana (Plant) Rel Props:Source_db:cmaup_ingredients