2-[(2R)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl N-(2-aminoethyl)carbamate
PubChem CID: 137654239
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| Compound Synonyms | CHEMBL4093410 |
|---|---|
| Topological Polar Surface Area | 99.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 699.0 |
| 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 N-(2-aminoethyl)carbamate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C22H28N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MOXVCUSQPIASFO-GOSISDBHSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.625 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.067 |
| 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 N-(2-aminoethyl)carbamate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.2 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7163174137931048 |
| Inchi | InChI=1S/C22H28N2O5/c1-6-21(2,3)15-10-13-9-14-11-18(22(4,5)29-20(26)24-8-7-23)27-16(14)12-17(13)28-19(15)25/h6,9-10,12,18H,1,7-8,11,23H2,2-5H3,(H,24,26)/t18-/m1/s1 |
| Smiles | CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)O[C@H](C3)C(C)(C)OC(=O)NCCN |
| 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