[(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl] 4-bromobenzoate
PubChem CID: 24853604
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| Compound Synonyms | CHEMBL402863 |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 829.0 |
| 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] 4-bromobenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 10.2 |
| Molecular Formula | C33H45BrO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UWIBWIWTOSSJGT-ZAPWPRAASA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -7.002 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.388 |
| Compound Name | [(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl] 4-bromobenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.245 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.245 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 601.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.119902553846154 |
| Inchi | InChI=1S/C33H45BrO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-29-24-30(37-31(36)26-14-16-27(34)17-15-26)25-33(38-29)23-22-32(39-33)20-18-28(35)19-21-32/h14-21,29-30H,2-13,22-25H2,1H3/t29-,30-,33-/m1/s1 |
| Smiles | CCCCCCCCCCCCC[C@@H]1C[C@H](C[C@@]2(O1)CCC3(O2)C=CC(=O)C=C3)OC(=O)C4=CC=C(C=C4)Br |
| Nring | 4.0 |
| 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