(4R,5S)-4,5-dihydroxy-3-methylcyclopent-2-en-1-one
PubChem CID: 15098266
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 171.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4R,5S)-4,5-dihydroxy-3-methylcyclopent-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.2 |
| Molecular Formula | C6H8O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KXOWHZMNPYXWQV-PHDIDXHHSA-N |
| Fcsp3 | 0.5 |
| Logs | -0.807 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.374 |
| Compound Name | (4R,5S)-4,5-dihydroxy-3-methylcyclopent-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 128.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 128.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 128.13 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.12791260000000015 |
| Inchi | InChI=1S/C6H8O3/c1-3-2-4(7)6(9)5(3)8/h2,5-6,8-9H,1H3/t5-,6-/m1/s1 |
| Smiles | CC1=CC(=O)[C@H]([C@@H]1O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Litchi Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Prosopis Juliflora (Plant) Rel Props:Source_db:cmaup_ingredients