3-Oxopseudoanisatin
PubChem CID: 24941857
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| Compound Synonyms | 3-Oxopseudoanisatin, CHEMBL461819 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 571.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2R,5R,6S,13R)-5,13-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-4,9,12-trione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Is Pains | False |
| Molecular Formula | C15H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UXSLPZBFZDNZJH-VZSMQBMCSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 0.0 |
| Compound Name | 3-Oxopseudoanisatin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 296.126 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 296.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 296.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1731777999999995 |
| Inchi | InChI=1S/C15H20O6/c1-8-4-9(16)15(20)12(2)7-21-11(18)6-14(8,15)5-10(17)13(12,3)19/h8,19-20H,4-7H2,1-3H3/t8-,12+,13+,14-,15+/m1/s1 |
| Smiles | C[C@@H]1CC(=O)[C@]2([C@@]13CC(=O)[C@]([C@@]2(COC(=O)C3)C)(C)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Minwanense (Plant) Rel Props:Source_db:cmaup_ingredients