(2S,3R)-2,3-dihydroxy-6-(2-hydroxyethyl)-5-(hydroxymethyl)-2,7-dimethyl-3H-inden-1-one
PubChem CID: 21670044
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| Topological Polar Surface Area | 98.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 358.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3R)-2,3-dihydroxy-6-(2-hydroxyethyl)-5-(hydroxymethyl)-2,7-dimethyl-3H-inden-1-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Molecular Formula | C14H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RFVYBMNZVXGEKS-OCCSQVGLSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.804 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.031 |
| Compound Name | (2S,3R)-2,3-dihydroxy-6-(2-hydroxyethyl)-5-(hydroxymethyl)-2,7-dimethyl-3H-inden-1-one |
| Prediction Hob Swissadme | 0.0 |
| 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 | -1.0542008105263154 |
| Inchi | InChI=1S/C14H18O5/c1-7-9(3-4-15)8(6-16)5-10-11(7)13(18)14(2,19)12(10)17/h5,12,15-17,19H,3-4,6H2,1-2H3/t12-,14+/m1/s1 |
| Smiles | CC1=C(C(=CC2=C1C(=O)[C@@]([C@@H]2O)(C)O)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