[(1S,2S,3R,4R,6S)-4-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoyl]oxybut-1-en-2-yl]-3-hydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 11676730
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| Compound Synonyms | CHEMBL525914 |
|---|---|
| Topological Polar Surface Area | 97.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 854.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,2S,3R,4R,6S)-4-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoyl]oxybut-1-en-2-yl]-3-hydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C25H36O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SOLKVQDUFSZHNA-MZDVWADQSA-N |
| Fcsp3 | 0.68 |
| Logs | -3.92 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.899 |
| Compound Name | [(1S,2S,3R,4R,6S)-4-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoyl]oxybut-1-en-2-yl]-3-hydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.216447200000001 |
| Inchi | InChI=1S/C25H36O7/c1-9-13(3)22(27)29-17(12-18-24(6,7)31-18)15(5)16-11-19-25(8,32-19)21(20(16)26)30-23(28)14(4)10-2/h9-10,16-21,26H,5,11-12H2,1-4,6-8H3/b13-9-,14-10-/t16-,17?,18?,19+,20-,21+,25+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@H](C[C@H]2[C@@]1(O2)C)C(=C)C(CC3C(O3)(C)C)OC(=O)/C(=C\C)/C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Cymbulifera (Plant) Rel Props:Source_db:cmaup_ingredients