(4R,6R)-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-diene-2,11-dione
PubChem CID: 24853746
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| Compound Synonyms | CHEMBL402280 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4R,6R)-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-diene-2,11-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C26H40O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VEJOGRTUHYXNOZ-AOYPEHQESA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -5.764 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.552 |
| Compound Name | (4R,6R)-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-diene-2,11-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 416.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.952732400000001 |
| Inchi | InChI=1S/C26H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-20-23(28)21-26(29-24)19-18-25(30-26)16-14-22(27)15-17-25/h14-17,24H,2-13,18-21H2,1H3/t24-,26-/m1/s1 |
| Smiles | CCCCCCCCCCCCC[C@@H]1CC(=O)C[C@@]2(O1)CCC3(O2)C=CC(=O)C=C3 |
| 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