(1S,8S,10S,11R)-10-methoxy-4,8,12-trimethyl-2,14-dioxatricyclo[9.2.1.01,5]tetradeca-4,12-diene-3,6-dione
PubChem CID: 101574639
Connections displayed (default: 10).
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| Topological Polar Surface Area | 61.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 573.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,8S,10S,11R)-10-methoxy-4,8,12-trimethyl-2,14-dioxatricyclo[9.2.1.01,5]tetradeca-4,12-diene-3,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C16H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UWWWQUSVZMDPOA-GNYXYAQESA-N |
| Fcsp3 | 0.625 |
| Logs | -3.392 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.187 |
| Compound Name | (1S,8S,10S,11R)-10-methoxy-4,8,12-trimethyl-2,14-dioxatricyclo[9.2.1.01,5]tetradeca-4,12-diene-3,6-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 292.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2290522000000004 |
| Inchi | InChI=1S/C16H20O5/c1-8-5-11(17)13-10(3)15(18)21-16(13)7-9(2)14(20-16)12(6-8)19-4/h7-8,12,14H,5-6H2,1-4H3/t8-,12+,14-,16+/m1/s1 |
| Smiles | C[C@H]1C[C@@H]([C@H]2C(=C[C@@]3(O2)C(=C(C(=O)O3)C)C(=O)C1)C)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Genuflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Source_db:cmaup_ingredients