2-[(2R)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl 2-(ethylamino)acetate
PubChem CID: 137652362
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| Compound Synonyms | CHEMBL4077820 |
|---|---|
| Topological Polar Surface Area | 73.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 695.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(2R)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl 2-(ethylamino)acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C23H29NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FXOMWWRTTQFKGZ-LJQANCHMSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -4.965 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.345 |
| Compound Name | 2-[(2R)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl 2-(ethylamino)acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 399.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 399.205 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 399.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.097791813793104 |
| Inchi | InChI=1S/C23H29NO5/c1-7-22(3,4)16-10-14-9-15-11-19(23(5,6)29-20(25)13-24-8-2)27-17(15)12-18(14)28-21(16)26/h7,9-10,12,19,24H,1,8,11,13H2,2-6H3/t19-/m1/s1 |
| Smiles | CCNCC(=O)OC(C)(C)[C@H]1CC2=C(O1)C=C3C(=C2)C=C(C(=O)O3)C(C)(C)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients