(1S,2S,5S,6S,7R,8S,9R,12R)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane-2,5,7,8,12-pentol
PubChem CID: 56666984
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| Compound Synonyms | Tetramethyl[?]pentol, CHEMBL1796001 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 467.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2S,5S,6S,7R,8S,9R,12R)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane-2,5,7,8,12-pentol |
| Prediction Hob | 1.0 |
| Xlogp | -1.4 |
| Molecular Formula | C15H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LDAGLRMFEPHMGM-YEGDOFSDSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.404 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.039 |
| Compound Name | (1S,2S,5S,6S,7R,8S,9R,12R)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane-2,5,7,8,12-pentol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 302.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8452754000000002 |
| Inchi | InChI=1S/C15H26O6/c1-12(2)8-9(17)11(19)14(4)7(16)5-6-13(3,20)15(14,21-12)10(8)18/h7-11,16-20H,5-6H2,1-4H3/t7-,8+,9-,10+,11-,13-,14-,15-/m0/s1 |
| Smiles | C[C@@]1(CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@@H]([C@@H]2O)O)C(O3)(C)C)O)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Vulcanicola (Plant) Rel Props:Source_db:cmaup_ingredients