butyl (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate
PubChem CID: 162844617
Connections displayed (default: 10).
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| Topological Polar Surface Area | 134.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 554.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | butyl (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C20H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LOODTFZXXKMJEN-CCFFGSDQSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.13 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.818 |
| Compound Name | butyl (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8012754285714285 |
| Inchi | InChI=1S/C20H26O8/c1-2-3-10-27-19(25)20(26)11-15(22)18(24)16(12-20)28-17(23)9-6-13-4-7-14(21)8-5-13/h4-9,15-16,18,21-22,24,26H,2-3,10-12H2,1H3/b9-6+/t15-,16-,18-,20+/m1/s1 |
| Smiles | CCCCOC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC=C(C=C2)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helenium Mexicanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Inga Umbellifera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pellia Epiphylla (Plant) Rel Props:Source_db:cmaup_ingredients