3-[3,5-Dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enal
PubChem CID: 74413484
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| Compound Synonyms | sinapaldehyde glucoside, 154461-65-1, 2-Propenal, 3-[4-(beta-D-glucopyranosyloxy)-3,5-dimethoxyphenyl]-, (E)- |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | -1.2 |
| Molecular Formula | C17H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OYTCTPHTVUEGCL-UHFFFAOYSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -1.613 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.206 |
| Compound Name | 3-[3,5-Dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.1015640307692312 |
| Inchi | InChI=1S/C17H22O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-7,12-15,17,19-22H,8H2,1-2H3 |
| Smiles | COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CC=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Rotunda (Plant) Rel Props:Source_db:cmaup_ingredients