2-[2-[(2R)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yloxycarbonylamino]ethyl acetate
PubChem CID: 137637642
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| Compound Synonyms | CHEMBL4064574 |
|---|---|
| Topological Polar Surface Area | 100.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 800.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[2-[(2R)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yloxycarbonylamino]ethyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C24H29NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MPRGIDAXEJEFKN-HXUWFJFHSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -4.258 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.232 |
| Compound Name | 2-[2-[(2R)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yloxycarbonylamino]ethyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 443.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 443.194 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 443.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.350025200000002 |
| Inchi | InChI=1S/C24H29NO7/c1-7-23(3,4)17-11-15-10-16-12-20(30-18(16)13-19(15)31-21(17)27)24(5,6)32-22(28)25-8-9-29-14(2)26/h7,10-11,13,20H,1,8-9,12H2,2-6H3,(H,25,28)/t20-/m1/s1 |
| Smiles | CC(=O)OCCNC(=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