(1R,2S,3S,4S,5R,6R,13S)-3,4,5-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
PubChem CID: 24941856
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL466577 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | GSXOHBVHCILQRF-IVSUBKFJSA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Compound Name | (1R,2S,3S,4S,5R,6R,13S)-3,4,5-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 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 298.33 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2S,3S,4S,5R,6R,13S)-3,4,5-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -1.1541769999999998 |
| Inchi | InChI=1S/C15H22O6/c1-7-9(16)4-14-5-10(17)21-6-13(7,3)15(14,20)12(19)11(18)8(14)2/h7-8,11-12,18-20H,4-6H2,1-3H3/t7-,8-,11+,12+,13+,14-,15+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@]2([C@@]13CC(=O)[C@H]([C@@]2(COC(=O)C3)C)C)O)O)O |
| Xlogp | -0.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H22O6 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Minwanense (Plant) Rel Props:Source_db:cmaup_ingredients