butyl (1S,3R,5R,7R,8S)-7-(benzoyloxymethyl)-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate
PubChem CID: 57333160
Connections displayed (default: 10).
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| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | butyl (1S,3R,5R,7R,8S)-7-(benzoyloxymethyl)-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C19H24O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BGDMQEYSPNKXHV-RUEZSYAVSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -2.622 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.427 |
| Compound Name | butyl (1S,3R,5R,7R,8S)-7-(benzoyloxymethyl)-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.657181044444444 |
| Inchi | InChI=1S/C19H24O8/c1-2-3-9-24-18(22)19(23)10-13-15(20)16(27-19)14(26-13)11-25-17(21)12-7-5-4-6-8-12/h4-8,13-16,20,23H,2-3,9-11H2,1H3/t13-,14-,15+,16-,19-/m1/s1 |
| Smiles | CCCCOC(=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