2-[6-(2-Methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl 2-(4-methyl-1,3-thiazol-5-yl)ethyl carbonate
PubChem CID: 137646523
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| Compound Synonyms | CHEMBL4083573 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 839.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl 2-(4-methyl-1,3-thiazol-5-yl)ethyl carbonate |
| Prediction Hob | 1.0 |
| Xlogp | 6.3 |
| Molecular Formula | C26H29NO6S |
| Prediction Swissadme | 0.0 |
| Inchi Key | YGXRFHNXBKDRCD-UHFFFAOYSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -1.007 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.924 |
| Compound Name | 2-[6-(2-Methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl 2-(4-methyl-1,3-thiazol-5-yl)ethyl carbonate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 483.172 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 483.172 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 483.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.796303788235295 |
| Inchi | InChI=1S/C26H29NO6S/c1-7-25(3,4)18-11-16-10-17-12-22(31-19(17)13-20(16)32-23(18)28)26(5,6)33-24(29)30-9-8-21-15(2)27-14-34-21/h7,10-11,13-14,22H,1,8-9,12H2,2-6H3 |
| Smiles | CC1=C(SC=N1)CCOC(=O)OC(C)(C)C2CC3=C(O2)C=C4C(=C3)C=C(C(=O)O4)C(C)(C)C=C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients