(1S,2R)-1-(4-Hydroxy-3-methoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propane-1,3-diol
PubChem CID: 21577856
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| Compound Synonyms | 890317-92-7, erythro-Guaiacylglycerol beta-coniferyl ether, (1S,2R)-1-(4-Hydroxy-3-methoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propane-1,3-diol, erythro-Guaiacylglycerol, A-coniferyl ether, CHEMBL560169, 1,3-Propanediol, 1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(1E)-3-hydroxy-1-propenyl]-2-methoxyphenoxy]-, (1S,2R)-, erythro-1-(4-Hydroxy-3-methoxyphenyl)-2-[4-[(E)-3-hydroxy-1-propenyl]-2-methoxyphenoxy]-1,3-propanediol, HY-N3864, AKOS040761702, FS-9133, CS-0024358 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propane-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C20H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYEZJIXULOZDRT-WGLWSTOQSA-N |
| Fcsp3 | 0.3 |
| Logs | -2.553 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.66 |
| Compound Name | (1S,2R)-1-(4-Hydroxy-3-methoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propane-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8283998888888897 |
| Inchi | InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/CO)O[C@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euonymus Alatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all