(2R,3S)-3-hydroxy-6-(2-hydroxyethyl)-5-(hydroxymethyl)-2,7-dimethyl-2,3-dihydroinden-1-one
PubChem CID: 132526669
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| Compound Synonyms | CHEMBL4080697 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3S)-3-hydroxy-6-(2-hydroxyethyl)-5-(hydroxymethyl)-2,7-dimethyl-2,3-dihydroinden-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Is Pains | False |
| Molecular Formula | C14H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WOVQRZQIOSEMHW-OQPBUACISA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 3.0 |
| Compound Name | (2R,3S)-3-hydroxy-6-(2-hydroxyethyl)-5-(hydroxymethyl)-2,7-dimethyl-2,3-dihydroinden-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.121 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| 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 | -1.5538894666666665 |
| 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+/m1/s1 |
| Smiles | C[C@@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)CO)CCO)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pteris Cretica (Plant) Rel Props:Source_db:cmaup_ingredients