[(1R,2R,3R,4R,5S,6S)-4-acetyloxy-2,3-dihydroxy-5,6-bis[[(Z)-2-methylbut-2-enoyl]oxy]cyclohexyl] (Z)-2-methylbut-2-enoate
PubChem CID: 162982237
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 853.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2R,3R,4R,5S,6S)-4-acetyloxy-2,3-dihydroxy-5,6-bis[[(Z)-2-methylbut-2-enoyl]oxy]cyclohexyl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C23H32O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XEPLPNDOHGTVRI-GWXLIUMUSA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -2.286 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.781 |
| Compound Name | [(1R,2R,3R,4R,5S,6S)-4-acetyloxy-2,3-dihydroxy-5,6-bis[[(Z)-2-methylbut-2-enoyl]oxy]cyclohexyl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 468.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.3920938000000014 |
| Inchi | InChI=1S/C23H32O10/c1-8-11(4)21(27)31-18-16(26)15(25)17(30-14(7)24)19(32-22(28)12(5)9-2)20(18)33-23(29)13(6)10-3/h8-10,15-20,25-26H,1-7H3/b11-8-,12-9-,13-10-/t15-,16-,17-,18-,19+,20+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1[C@@H]([C@H]([C@H]([C@@H]([C@H]1OC(=O)/C(=C\C)/C)OC(=O)/C(=C\C)/C)OC(=O)C)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 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