[(2R,3S,4S,5R,6S)-6-(2-acetyl-3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 134148703
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| Compound Synonyms | CHEMBL3937210 |
|---|---|
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-(2-acetyl-3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C23H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KYDKKGQXBCUYEW-YYCFNKMXSA-N |
| Fcsp3 | 0.3043478260869565 |
| Logs | -2.922 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.036 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-(2-acetyl-3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 476.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.182267270588236 |
| Inchi | InChI=1S/C23H24O11/c1-11(24)19-15(27)8-14(26)9-16(19)33-23-22(31)21(30)20(29)17(34-23)10-32-18(28)7-4-12-2-5-13(25)6-3-12/h2-9,17,20-23,25-27,29-31H,10H2,1H3/b7-4-/t17-,20-,21+,22-,23-/m1/s1 |
| Smiles | CC(=O)C1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C\C3=CC=C(C=C3)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tadehagi Triquetrum (Plant) Rel Props:Source_db:cmaup_ingredients