[(1R,2S,3R,4R,5R,6R)-3,4-bis(2,3-dimethylbut-2-enoyloxy)-2,5,6-trihydroxycyclohexyl] 2,3-dimethylbut-2-enoate
PubChem CID: 163057500
Connections displayed (default: 10).
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 868.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2S,3R,4R,5R,6R)-3,4-bis(2,3-dimethylbut-2-enoyloxy)-2,5,6-trihydroxycyclohexyl] 2,3-dimethylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C24H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZPXOBZBSQIJRM-JMPUJIDWSA-N |
| Fcsp3 | 0.625 |
| Logs | -3.224 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.596 |
| Compound Name | [(1R,2S,3R,4R,5R,6R)-3,4-bis(2,3-dimethylbut-2-enoyloxy)-2,5,6-trihydroxycyclohexyl] 2,3-dimethylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 468.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.343366600000001 |
| Inchi | InChI=1S/C24H36O9/c1-10(2)13(7)22(28)31-19-16(25)17(26)20(32-23(29)14(8)11(3)4)21(18(19)27)33-24(30)15(9)12(5)6/h16-21,25-27H,1-9H3/t16-,17-,18+,19-,20-,21-/m1/s1 |
| Smiles | CC(=C(C)C(=O)O[C@@H]1[C@@H]([C@H]([C@H]([C@@H]([C@H]1O)OC(=O)C(=C(C)C)C)OC(=O)C(=C(C)C)C)O)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astilbe Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astilbe Macroflora (Plant) Rel Props:Source_db:cmaup_ingredients