[(1R,2S,3S,4S,5R,6E,10R)-2-acetyloxy-4-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-5-yl] (E)-2-methylbut-2-enoate
PubChem CID: 162869811
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 664.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2S,3S,4S,5R,6E,10R)-2-acetyloxy-4-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-5-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C22H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KPSMZNLLIYQFGY-ZRXDJBMGSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -3.917 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.184 |
| Compound Name | [(1R,2S,3S,4S,5R,6E,10R)-2-acetyloxy-4-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-5-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 394.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 394.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.8933496000000014 |
| Inchi | InChI=1S/C22H34O6/c1-8-13(4)21(25)27-18-14(5)10-9-11-22(7)20(28-22)19(26-15(6)23)16(12(2)3)17(18)24/h8,10,12,16-20,24H,9,11H2,1-7H3/b13-8+,14-10+/t16-,17-,18+,19-,20+,22+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]\1[C@H]([C@@H]([C@@H]([C@@H]2[C@](O2)(CC/C=C1\C)C)OC(=O)C)C(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agathosma Thymifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycine Falcata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Picradeniopsis Pringlei (Plant) Rel Props:Source_db:cmaup_ingredients