(4s,5s)-4,5-Dihydroxy-2-methylcyclohex-2-enone
PubChem CID: 70677551
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| Compound Synonyms | (4s,5s)-4,5-dihydroxy-2-methylcyclohex-2-enone, (4S,5S)-4,5-dihydroxy-2-methylcyclohex-2-en-1-one, CHEBI:200812 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 183.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4S,5S)-4,5-dihydroxy-2-methylcyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Molecular Formula | C7H10O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LOFGUEYYNOZLJL-BQBZGAKWSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -0.939 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.531 |
| Compound Name | (4s,5s)-4,5-Dihydroxy-2-methylcyclohex-2-enone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 142.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 142.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 142.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.20475480000000001 |
| Inchi | InChI=1S/C7H10O3/c1-4-2-6(9)7(10)3-5(4)8/h2,6-7,9-10H,3H2,1H3/t6-,7-/m0/s1 |
| Smiles | CC1=C[C@@H]([C@H](CC1=O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phonus Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Prunus Serrulata (Plant) Rel Props:Source_db:cmaup_ingredients