[(1S,4S,5S,6S,7R,9R,11S)-5,9-diethoxy-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] 4-hydroxybenzoate
PubChem CID: 162848535
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 562.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,4S,5S,6S,7R,9R,11S)-5,9-diethoxy-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] 4-hydroxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C20H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RHGSFCCCOFIJLD-HXBCMNQYSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.047 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.66 |
| Compound Name | [(1S,4S,5S,6S,7R,9R,11S)-5,9-diethoxy-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] 4-hydroxybenzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 394.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 394.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.870275428571429 |
| Inchi | InChI=1S/C20H26O8/c1-3-24-14-9-13-15-19(27-14)26-10-20(15,23)17(25-4-2)16(13)28-18(22)11-5-7-12(21)8-6-11/h5-8,13-17,19,21,23H,3-4,9-10H2,1-2H3/t13-,14-,15-,16+,17+,19+,20-/m1/s1 |
| Smiles | CCO[C@H]1C[C@@H]2[C@@H]3[C@H](O1)OC[C@@]3([C@H]([C@H]2OC(=O)C4=CC=C(C=C4)O)OCC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Pratense (Plant) Rel Props:Source_db:cmaup_ingredients