(2R,3R)-3-hydroxy-6-(2-hydroxyethyl)-2,7-bis(hydroxymethyl)-2,5-dimethyl-3H-inden-1-one
PubChem CID: 46849236
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| Compound Synonyms | CHEMBL4068338 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 371.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-3-hydroxy-6-(2-hydroxyethyl)-2,7-bis(hydroxymethyl)-2,5-dimethyl-3H-inden-1-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C15H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BIYHEBJKAMOFKU-UKRRQHHQSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -2.211 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.389 |
| Compound Name | (2R,3R)-3-hydroxy-6-(2-hydroxyethyl)-2,7-bis(hydroxymethyl)-2,5-dimethyl-3H-inden-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4540839999999995 |
| Inchi | InChI=1S/C15H20O5/c1-8-5-10-12(11(6-17)9(8)3-4-16)14(20)15(2,7-18)13(10)19/h5,13,16-19H,3-4,6-7H2,1-2H3/t13-,15-/m1/s1 |
| Smiles | CC1=CC2=C(C(=C1CCO)CO)C(=O)[C@]([C@@H]2O)(C)CO |
| 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