(2S)-2-hydroxy-5-(2-hydroxyethyl)-4-(hydroxymethyl)-2,6-dimethylindene-1,3-dione
PubChem CID: 132526667
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| Compound Synonyms | CHEMBL4076696 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 393.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-hydroxy-5-(2-hydroxyethyl)-4-(hydroxymethyl)-2,6-dimethylindene-1,3-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C14H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TZXNKEQAELQQEL-AWEZNQCLSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.173 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.048 |
| Compound Name | (2S)-2-hydroxy-5-(2-hydroxyethyl)-4-(hydroxymethyl)-2,6-dimethylindene-1,3-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 264.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5583016105263154 |
| Inchi | InChI=1S/C14H16O5/c1-7-5-9-11(10(6-16)8(7)3-4-15)13(18)14(2,19)12(9)17/h5,15-16,19H,3-4,6H2,1-2H3/t14-/m0/s1 |
| Smiles | CC1=CC2=C(C(=C1CCO)CO)C(=O)[C@@](C2=O)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pteris Cretica (Plant) Rel Props:Source_db:cmaup_ingredients