methyl (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate
PubChem CID: 102221151
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| Topological Polar Surface Area | 134.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 519.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C17H20O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RIAOEYGWVGDKOA-MEJOAILUSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -1.163 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.235 |
| Compound Name | methyl (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 352.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.9699018000000001 |
| Inchi | InChI=1S/C17H20O8/c1-24-16(22)17(23)8-12(19)15(21)13(9-17)25-14(20)7-6-10-4-2-3-5-11(10)18/h2-7,12-13,15,18-19,21,23H,8-9H2,1H3/b7-6+/t12-,13-,15-,17+/m1/s1 |
| Smiles | COC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC=CC=C2O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients