[(1R,2S,3S,4R,5R,6R)-3,4-diacetyloxy-2,5-dihydroxy-6-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] (Z)-2-methylbut-2-enoate
PubChem CID: 162898891
Connections displayed (default: 10).
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 676.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2S,3S,4R,5R,6R)-3,4-diacetyloxy-2,5-dihydroxy-6-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C20H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CJDMHVAFQYAJMP-NRYRWZLYSA-N |
| Fcsp3 | 0.6 |
| Logs | -1.616 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.563 |
| Compound Name | [(1R,2S,3S,4R,5R,6R)-3,4-diacetyloxy-2,5-dihydroxy-6-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 428.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.453690800000001 |
| Inchi | InChI=1S/C20H28O10/c1-7-9(3)19(25)29-17-13(23)15(27-11(5)21)16(28-12(6)22)14(24)18(17)30-20(26)10(4)8-2/h7-8,13-18,23-24H,1-6H3/b9-7-,10-8-/t13-,14+,15-,16+,17-,18-/m1/s1 |
| Smiles | C/C=C(\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H]([C@H]1O)OC(=O)C)OC(=O)C)O)OC(=O)/C(=C\C)/C)/C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 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