[(1R,3S,4S,6R,7S,8R)-3-(chloromethyl)-6,8-dihydroxy-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate
PubChem CID: 49831711
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| Compound Synonyms | CHEMBL1270452 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 454.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,3S,4S,6R,7S,8R)-3-(chloromethyl)-6,8-dihydroxy-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | -0.9 |
| Molecular Formula | C12H15ClO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZTKRNEHDDSFTES-ANNWIZPPSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.173 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.687 |
| Compound Name | [(1R,3S,4S,6R,7S,8R)-3-(chloromethyl)-6,8-dihydroxy-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 290.056 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.056 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 290.69 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9088337999999998 |
| Inchi | InChI=1S/C12H15ClO6/c1-5-10-18-9(15)8-11(5,16)3-7(17-6(2)14)12(8,4-13)19-10/h7-10,15-16H,1,3-4H2,2H3/t7-,8-,9+,10-,11-,12+/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@]2([C@H]3[C@@]1(O[C@@H](C2=C)O[C@H]3O)CCl)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients