(4R,6R)-3,4,6-trihydroxy-2-methylcyclohex-2-en-1-one
PubChem CID: 130753732
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 218.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4R,6R)-3,4,6-trihydroxy-2-methylcyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.0 |
| Molecular Formula | C7H10O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FSNFAWQNUAVIBX-RFZPGFLSSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -0.302 |
| Rotatable Bond Count | 0.0 |
| Logd | -1.038 |
| Compound Name | (4R,6R)-3,4,6-trihydroxy-2-methylcyclohex-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 158.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 158.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 158.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.17164859999999982 |
| Inchi | InChI=1S/C7H10O4/c1-3-6(10)4(8)2-5(9)7(3)11/h4-5,8-10H,2H2,1H3/t4-,5-/m1/s1 |
| Smiles | CC1=C([C@@H](C[C@H](C1=O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Variegata (Plant) Rel Props:Source_db:cmaup_ingredients