[(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl] acetate
PubChem CID: 24853676
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| Compound Synonyms | CHEMBL401599 |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 7.8 |
| Molecular Formula | C28H44O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YIZCHFZJRZOMJL-STROYTFGSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -6.367 |
| Rotatable Bond Count | 14.0 |
| Logd | 4.302 |
| Compound Name | [(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 460.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.717561000000001 |
| Inchi | InChI=1S/C28H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-25-21-26(31-23(2)29)22-28(32-25)20-19-27(33-28)17-15-24(30)16-18-27/h15-18,25-26H,3-14,19-22H2,1-2H3/t25-,26-,28-/m1/s1 |
| Smiles | CCCCCCCCCCCCC[C@@H]1C[C@H](C[C@@]2(O1)CCC3(O2)C=CC(=O)C=C3)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Aculeatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all