4-hydroxy-3-[(1R)-1-[(2S,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]ethyl]-1H-quinolin-2-one
PubChem CID: 92540328
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| Topological Polar Surface Area | 78.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 4-hydroxy-3-[(1R)-1-[(2S,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]ethyl]-1H-quinolin-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C19H25NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FNNBYKQCHDQXOO-LCCAYYTGSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -3.979 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.399 |
| Compound Name | 4-hydroxy-3-[(1R)-1-[(2S,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]ethyl]-1H-quinolin-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 331.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 331.178 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 331.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.954787733333333 |
| Inchi | InChI=1S/C19H25NO4/c1-11(19(4)10-9-14(21)18(2,3)24-19)15-16(22)12-7-5-6-8-13(12)20-17(15)23/h5-8,11,14,21H,9-10H2,1-4H3,(H2,20,22,23)/t11-,14-,19+/m1/s1 |
| Smiles | C[C@H](C1=C(C2=CC=CC=C2NC1=O)O)[C@@]3(CC[C@H](C(O3)(C)C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trollius Macropetalus (Plant) Rel Props:Source_db:cmaup_ingredients