Liguhodgcins B
PubChem CID: 60154790
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| Compound Synonyms | Liguhodgcins B, methyl (2R,3R,5R,6R)-2,5,6-trimethyl-8-oxo-1,7-dioxaspiro(2.5)octane-6-carboxylate, methyl (2R,3R,5R,6R)-2,5,6-trimethyl-8-oxo-1,7-dioxaspiro[2.5]octane-6-carboxylate, CHEMBL2062983 |
|---|---|
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 352.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (2R,3R,5R,6R)-2,5,6-trimethyl-8-oxo-1,7-dioxaspiro[2.5]octane-6-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C11H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | COYQJFOFZGEQLA-JJHYMCDRSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.084 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.109 |
| Compound Name | Liguhodgcins B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 228.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 228.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8350127999999994 |
| Inchi | InChI=1S/C11H16O5/c1-6-5-11(7(2)15-11)9(13)16-10(6,3)8(12)14-4/h6-7H,5H2,1-4H3/t6-,7-,10-,11-/m1/s1 |
| Smiles | C[C@@H]1C[C@@]2([C@H](O2)C)C(=O)O[C@@]1(C)C(=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Hodgsonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all