2-(5-ethylpyridin-2-yl)ethyl 2-[(2R)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl carbonate
PubChem CID: 137650260
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| Compound Synonyms | CHEMBL4077523 |
|---|---|
| Topological Polar Surface Area | 84.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 864.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-(5-ethylpyridin-2-yl)ethyl 2-[(2R)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl carbonate |
| Prediction Hob | 1.0 |
| Xlogp | 6.6 |
| Molecular Formula | C29H33NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LKICECZGKYLSTK-RUZDIDTESA-N |
| Fcsp3 | 0.4137931034482758 |
| Logs | -5.787 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.084 |
| Compound Name | 2-(5-ethylpyridin-2-yl)ethyl 2-[(2R)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl carbonate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 491.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 491.231 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 491.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.96500968888889 |
| Inchi | InChI=1S/C29H33NO6/c1-7-18-9-10-21(30-17-18)11-12-33-27(32)36-29(5,6)25-15-20-13-19-14-22(28(3,4)8-2)26(31)35-24(19)16-23(20)34-25/h8-10,13-14,16-17,25H,2,7,11-12,15H2,1,3-6H3/t25-/m1/s1 |
| Smiles | CCC1=CN=C(C=C1)CCOC(=O)OC(C)(C)[C@H]2CC3=C(O2)C=C4C(=C3)C=C(C(=O)O4)C(C)(C)C=C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients