(2S,3R)-2,3-dimethyl-3-[2-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]ethyl]-2,9-dihydrofuro[2,3-b]quinolin-4-one
PubChem CID: 163029830
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| Topological Polar Surface Area | 56.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,3R)-2,3-dimethyl-3-[2-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]ethyl]-2,9-dihydrofuro[2,3-b]quinolin-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C22H29NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IQNWBWZINFOHGE-IATAILRESA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -4.856 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.892 |
| Compound Name | (2S,3R)-2,3-dimethyl-3-[2-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]ethyl]-2,9-dihydrofuro[2,3-b]quinolin-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 371.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.21 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 371.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.079431474074073 |
| Inchi | InChI=1S/C22H29NO4/c1-13-22(6,12-11-16-20(2,3)27-21(4,5)26-16)17-18(24)14-9-7-8-10-15(14)23-19(17)25-13/h7-10,13,16H,11-12H2,1-6H3,(H,23,24)/t13-,16+,22-/m0/s1 |
| Smiles | C[C@H]1[C@](C2=C(O1)NC3=CC=CC=C3C2=O)(C)CC[C@@H]4C(OC(O4)(C)C)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trollius Macropetalus (Plant) Rel Props:Source_db:cmaup_ingredients