(2R,3R)-2,3-dihydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-3H-inden-1-one
PubChem CID: 23260008
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| Compound Synonyms | CHEMBL4087062 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 343.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-2,3-dihydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-3H-inden-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C14H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HHBZLLWEBWEQEI-TZMCWYRMSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.209 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.635 |
| Compound Name | (2R,3R)-2,3-dihydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-3H-inden-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 250.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8214894666666663 |
| Inchi | InChI=1S/C14H18O4/c1-7-6-10-11(8(2)9(7)4-5-15)13(17)14(3,18)12(10)16/h6,12,15-16,18H,4-5H2,1-3H3/t12-,14-/m1/s1 |
| Smiles | CC1=CC2=C(C(=C1CCO)C)C(=O)[C@]([C@@H]2O)(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