methyl (1S,3R,5R,7R,8S)-7-(benzoyloxymethyl)-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate
PubChem CID: 57333159
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| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,3R,5R,7R,8S)-7-(benzoyloxymethyl)-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C16H18O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DSTUYTPBURYTNI-GUYIQFIESA-N |
| Fcsp3 | 0.5 |
| Logs | -2.845 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.322 |
| Compound Name | methyl (1S,3R,5R,7R,8S)-7-(benzoyloxymethyl)-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 338.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8273343999999998 |
| Inchi | InChI=1S/C16H18O8/c1-21-15(19)16(20)7-10-12(17)13(24-16)11(23-10)8-22-14(18)9-5-3-2-4-6-9/h2-6,10-13,17,20H,7-8H2,1H3/t10-,11-,12+,13-,16-/m1/s1 |
| Smiles | COC(=O)[C@]1(C[C@@H]2[C@@H]([C@H](O1)[C@H](O2)COC(=O)C3=CC=CC=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solidago Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients