(1R,2S,4S,5R,6S,13R)-2,4,5,13-tetrahydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
PubChem CID: 162960408
Connections displayed (default: 10).
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| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2S,4S,5R,6S,13R)-2,4,5,13-tetrahydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione |
| Prediction Hob | 1.0 |
| Xlogp | -2.0 |
| Molecular Formula | C15H22O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WBOZJIDVGOGODB-VSURQPOISA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.191 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.363 |
| Compound Name | (1R,2S,4S,5R,6S,13R)-2,4,5,13-tetrahydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 314.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5036707999999999 |
| Inchi | InChI=1S/C15H22O7/c1-11-7-22-10(18)6-14(5-8(16)13(11,3)20)12(2,19)4-9(17)15(11,14)21/h9,17,19-21H,4-7H2,1-3H3/t9-,11+,12-,13-,14+,15-/m0/s1 |
| Smiles | C[C@@]1(C[C@@H]([C@]2([C@@]13CC(=O)[C@]([C@]2(COC(=O)C3)C)(C)O)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