3-Oxo-3-(((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yl)methoxy)propanoic acid
PubChem CID: 5319243
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| Compound Synonyms | 3-Oxo-3-(((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yl)methoxy)propanoic acid, 79384-28-4 |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 331.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -2.3 |
| Molecular Formula | C10H16O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHZXMTZJWGLQRP-PMZAMSJHSA-N |
| Fcsp3 | 0.8 |
| Logs | -0.236 |
| Rotatable Bond Count | 6.0 |
| Logd | -1.582 |
| Compound Name | 3-Oxo-3-(((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yl)methoxy)propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.079 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 280.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.26167019999999963 |
| Inchi | InChI=1S/C10H16O9/c1-17-10-9(16)8(15)7(14)4(19-10)3-18-6(13)2-5(11)12/h4,7-10,14-16H,2-3H2,1H3,(H,11,12)/t4-,7-,8+,9-,10-/m1/s1 |
| Smiles | CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)CC(=O)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients