Tukaofbnwmpafq-wcqyabfasa-
PubChem CID: 21670041
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| Compound Synonyms | TUKAOFBNWMPAFQ-WCQYABFASA-, InChI=1/C14H18O5/c1-7-9(2-3-15)8(5-16)4-10-12(7)14(19)11(6-17)13(10)18/h4,11,13,15-18H,2-3,5-6H2,1H3/t11-,13+/m0/s1 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 332.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3S)-3-hydroxy-6-(2-hydroxyethyl)-2,5-bis(hydroxymethyl)-7-methyl-2,3-dihydroinden-1-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Molecular Formula | C14H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TUKAOFBNWMPAFQ-WCQYABFASA-N |
| Fcsp3 | 0.5 |
| Logs | -1.67 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.0 |
| Compound Name | Tukaofbnwmpafq-wcqyabfasa- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 266.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1520008105263153 |
| Inchi | InChI=1S/C14H18O5/c1-7-9(2-3-15)8(5-16)4-10-12(7)14(19)11(6-17)13(10)18/h4,11,13,15-18H,2-3,5-6H2,1H3/t11-,13+/m0/s1 |
| Smiles | CC1=C(C(=CC2=C1C(=O)[C@H]([C@@H]2O)CO)CO)CCO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Ramosa (Plant) Rel Props:Source_db:cmaup_ingredients