(1R,2S,5R,6R,13R)-2,5,13-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
PubChem CID: 16053028
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL509506 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 546.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S,5R,6R,13R)-2,5,13-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione |
| Prediction Hob | 1.0 |
| Xlogp | -1.1 |
| Molecular Formula | C15H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FZTKPYZYPMEOEN-LXFSFDBISA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.554 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.339 |
| Compound Name | (1R,2S,5R,6R,13R)-2,5,13-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 298.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0218770000000001 |
| Inchi | InChI=1S/C15H22O6/c1-11-8-21-10(17)7-14(6-9(16)13(11,3)19)12(2,18)4-5-15(11,14)20/h18-20H,4-8H2,1-3H3/t11-,12-,13-,14+,15-/m0/s1 |
| Smiles | C[C@@]1(CC[C@]2([C@@]13CC(=O)[C@]([C@@]2(COC(=O)C3)C)(C)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Minwanense (Plant) Rel Props:Source_db:cmaup_ingredients