2-Butenoic acid, 2-methyl-, (2,5-dihydro-5-hydroxy-4-methyl-2-oxo-3-furanyl)(3-hydroxy-1,2-dimethyl-6-oxocyclohexyl)methyl ester, [1S-[1I+/-[1R*(Z),1(S*)],2I(2),3I(2)]]-
PubChem CID: 101993910
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| Compound Synonyms | DTXSID501099641, 178402-70-5, 2-Butenoic acid, 2-methyl-, (2,5-dihydro-5-hydroxy-4-methyl-2-oxo-3-furanyl)(3-hydroxy-1,2-dimethyl-6-oxocyclohexyl)methyl ester, [1S-[1I+/-[1R*(Z),1(S*)],2I(2),3I(2)]]- |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(S)-[(1S,2R,3S)-3-hydroxy-1,2-dimethyl-6-oxocyclohexyl]-[(2R)-2-hydroxy-3-methyl-5-oxo-2H-furan-4-yl]methyl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C19H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JNKNAUQBPPWDQQ-HBAXVLCVSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -2.133 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.714 |
| Compound Name | 2-Butenoic acid, 2-methyl-, (2,5-dihydro-5-hydroxy-4-methyl-2-oxo-3-furanyl)(3-hydroxy-1,2-dimethyl-6-oxocyclohexyl)methyl ester, [1S-[1I+/-[1R*(Z),1(S*)],2I(2),3I(2)]]- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 366.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3424420000000006 |
| Inchi | InChI=1S/C19H26O7/c1-6-9(2)16(22)25-15(14-10(3)17(23)26-18(14)24)19(5)11(4)12(20)7-8-13(19)21/h6,11-12,15,17,20,23H,7-8H2,1-5H3/b9-6-/t11-,12-,15+,17+,19+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H](C1=C([C@@H](OC1=O)O)C)[C@@]2([C@H]([C@H](CCC2=O)O)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Armata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Adonis Sutchuenensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Astragalus Ernestii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Berneuxia Thibetica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Bongardia Chrysogonum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Eragrostis Curvula (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Fritillaria Meleagris (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Isophysis Tasmanica (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Lonchocarpus Laxiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Matricaria Matricarioides (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Metasequoia Glyptostroboides (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Plantago Lundborgii (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Sideritis Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Solanum Pseudoquina (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Triadica Sebifera (Plant) Rel Props:Source_db:cmaup_ingredients