9-[(2S,3R,6E)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-en-5-one
PubChem CID: 10472326
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| Compound Synonyms | 67359-28-8, CHEMBL166575, SCHEMBL11105337, DTXSID001318335 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 9-[(2S,3R,6E)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-en-5-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Is Pains | False |
| Molecular Formula | C20H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XRDHAXIOHKTIGF-JUWDJCRWSA-N |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 8.0 |
| Compound Name | 9-[(2S,3R,6E)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-en-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.246 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 338.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8281256000000004 |
| Inchi | InChI=1S/C20H34O4/c1-15(2)7-9-18(22)16(3)6-5-12-20(4)19(23)10-8-17(11-13-21)14-24-20/h7,11,16,19,21,23H,5-6,8-10,12-14H2,1-4H3/b17-11+/t16?,19-,20+/m1/s1 |
| Smiles | CC(CCC[C@]1([C@@H](CC/C(=C\CO)/CO1)O)C)C(=O)CC=C(C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients