(3E,8S,9E,13R)-10-(2-hydroxypropan-2-yl)-3,8,13-trimethylcyclotetradeca-3,9-diene-1,7-dione
PubChem CID: 163022781
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| Topological Polar Surface Area | 54.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3E,8S,9E,13R)-10-(2-hydroxypropan-2-yl)-3,8,13-trimethylcyclotetradeca-3,9-diene-1,7-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C20H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KNDKWZIZEPJABD-BPBWPEBBSA-N |
| Fcsp3 | 0.7 |
| Logs | -2.404 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.067 |
| Compound Name | (3E,8S,9E,13R)-10-(2-hydroxypropan-2-yl)-3,8,13-trimethylcyclotetradeca-3,9-diene-1,7-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.4052326000000006 |
| Inchi | InChI=1S/C20H32O3/c1-14-7-6-8-19(22)16(3)13-17(20(4,5)23)10-9-15(2)12-18(21)11-14/h7,13,15-16,23H,6,8-12H2,1-5H3/b14-7+,17-13+/t15-,16+/m1/s1 |
| Smiles | C[C@@H]1CC/C(=C\[C@@H](C(=O)CC/C=C(/CC(=O)C1)\C)C)/C(C)(C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gynochthodes Umbellata (Plant) Rel Props:Source_db:cmaup_ingredients