4-[(6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-1H-quinolin-2-one
PubChem CID: 6992054
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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 | 509.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-[(6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-1H-quinolin-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C19H25NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PBWIOAMUZKICDN-KRWDZBQOSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -2.908 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.607 |
| Compound Name | 4-[(6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-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 | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7633877333333334 |
| Inchi | InChI=1S/C19H25NO4/c1-13(8-9-17(21)19(2,3)23)10-11-24-16-12-18(22)20-15-7-5-4-6-14(15)16/h4-7,10,12,17,21,23H,8-9,11H2,1-3H3,(H,20,22)/t17-/m0/s1 |
| Smiles | CC(=CCOC1=CC(=O)NC2=CC=CC=C21)CC[C@@H](C(C)(C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trollius Macropetalus (Plant) Rel Props:Source_db:cmaup_ingredients