(1S,2R,5R,6R,8R)-2,6-dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecane-6,8-diol
PubChem CID: 101888467
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| Compound Synonyms | CHEMBL3343488 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 425.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,5R,6R,8R)-2,6-dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecane-6,8-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C15H24O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YDGQINXGLKZUCS-DVLUHMITSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.498 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.789 |
| Compound Name | (1S,2R,5R,6R,8R)-2,6-dimethyl-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecane-6,8-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4314948 |
| Inchi | InChI=1S/C15H24O3/c1-9(2)11-7-14-10(3)5-6-12(14)13(4,16)8-15(11,17)18-14/h10,12,16-17H,5-8H2,1-4H3/t10-,12-,13-,14+,15-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@]13CC(=C(C)C)[C@](O3)(C[C@@]2(C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients