(1S,2R,6S,7R,8R,11R)-4,5,7,11-Tetrahydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione
PubChem CID: 11970036
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| Compound Synonyms | NSC656103, NSC-656103, (1S,2R,6S,7R,8R,11R)-4,5,7,11-Tetrahydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 621.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2R,6S,7R,8R,11R)-4,5,7,11-tetrahydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione |
| Prediction Hob | 1.0 |
| Xlogp | -1.9 |
| Molecular Formula | C15H20O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GEVWHIDSUOMVRI-KKGLVPANSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -2.772 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.503 |
| Compound Name | (1S,2R,6S,7R,8R,11R)-4,5,7,11-Tetrahydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 328.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6848654000000001 |
| Inchi | InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7?,8-,9+,12+,13+,14+,15?/m1/s1 |
| Smiles | C[C@@H]1CC(C2([C@@]13C[C@H]([C@]([C@@]24COC4=O)(C)O)OC(=O)[C@@H]3O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients