(2S,3s)-2,3-dihydro-3-hydroxy-6-(2-hydroxyethyl)-5-hydroxymethyl-2,7-dimethyl-1h-inden-1-one
PubChem CID: 21670042
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| Compound Synonyms | CHEMBL4059681, 56227-01-1, DB-289814, (2S,3s)-2,3-dihydro-3-hydroxy-6-(2-hydroxyethyl)-5-hydroxymethyl-2,7-dimethyl-1h-inden-1-one, InChI=1/C14H18O4/c1-7-10(3-4-15)9(6-16)5-11-12(7)14(18)8(2)13(11)17/h5,8,13,15-17H,3-4,6H2,1-2H3/t8-,13-/m0/s |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | WOVQRZQIOSEMHW-SDBXPKJASA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Compound Name | (2S,3s)-2,3-dihydro-3-hydroxy-6-(2-hydroxyethyl)-5-hydroxymethyl-2,7-dimethyl-1h-inden-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.121 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 250.29 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3S)-3-hydroxy-6-(2-hydroxyethyl)-5-(hydroxymethyl)-2,7-dimethyl-2,3-dihydroinden-1-one |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -1.5538894666666665 |
| Inchi | InChI=1S/C14H18O4/c1-7-10(3-4-15)9(6-16)5-11-12(7)14(18)8(2)13(11)17/h5,8,13,15-17H,3-4,6H2,1-2H3/t8-,13-/m0/s1 |
| Smiles | C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)CO)CCO)C)O |
| Xlogp | 0.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C14H18O4 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ocotea Minarum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pteris Cretica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ulva Conglobata (Plant) Rel Props:Source_db:cmaup_ingredients