2-[(4S)-4-hydroxy-3,6-dioxodioxan-4-yl]acetic acid
PubChem CID: 54759166
Connections displayed (default: 10).
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| Topological Polar Surface Area | 110.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(4S)-4-hydroxy-3,6-dioxodioxan-4-yl]acetic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Molecular Formula | C6H6O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WCPDBYPYIAOHBP-LURJTMIESA-N |
| Fcsp3 | 0.5 |
| Logs | -0.737 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.123 |
| Compound Name | 2-[(4S)-4-hydroxy-3,6-dioxodioxan-4-yl]acetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 190.011 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.011 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 190.11 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.3574634 |
| Inchi | InChI=1S/C6H6O7/c7-3(8)1-6(11)2-4(9)12-13-5(6)10/h11H,1-2H2,(H,7,8)/t6-/m0/s1 |
| Smiles | C1C(=O)OOC(=O)[C@@]1(CC(=O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fagopyrum Esculentum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Malus Pumila (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Polygonum Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Prunus Mume (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Source_db:cmaup_ingredients