(2R)-4-[(1S,2S,6S)-2-hydroxy-2,6-dimethyl-5-oxocyclohexyl]-2-methylbutanoic acid
PubChem CID: 11736646
Connections displayed (default: 10).
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| Topological Polar Surface Area | 74.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 313.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R)-4-[(1S,2S,6S)-2-hydroxy-2,6-dimethyl-5-oxocyclohexyl]-2-methylbutanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C13H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZZOVPGILFRXRGC-QYTUQVAYSA-N |
| Fcsp3 | 0.8461538461538461 |
| Logs | -0.885 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.247 |
| Compound Name | (2R)-4-[(1S,2S,6S)-2-hydroxy-2,6-dimethyl-5-oxocyclohexyl]-2-methylbutanoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 242.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 242.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8469529999999994 |
| Inchi | InChI=1S/C13H22O4/c1-8(12(15)16)4-5-10-9(2)11(14)6-7-13(10,3)17/h8-10,17H,4-7H2,1-3H3,(H,15,16)/t8-,9+,10+,13+/m1/s1 |
| Smiles | C[C@H]1[C@@H]([C@@](CCC1=O)(C)O)CC[C@@H](C)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hemerocallis Minor (Plant) Rel Props:Source_db:cmaup_ingredients