Glyceryl 1,3-diferulate
PubChem CID: 14135369
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| Compound Synonyms | Glyceryl 1,3-diferulate, 1,3-O-diferuloylglycerol, 83008-46-2, UNII-0NZ7B3417J, 0NZ7B3417J, 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 1,1'-(2-hydroxy-1,3-propanediyl) ester, (2E,2'e)-, 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 2-hydroxy-1,3-propanediyl ester, (2E,2'e)-, 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 2-hydroxy-1,3-propanediyl ester, (E,E)-, DTXSID60232123, 1,3-Diferuloylglycerol, (2-hydroxy-3-((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxypropyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, [2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, 1,3-diferuloyl-sn-glycerol, Glyceryl 1,3-diferulic acid, DTXCID60154614, Q27237022, 2-propenoic acid, 3-(4-hydroxy-3-methoxyphenyl),1,1'-(2-hydroxy-1,3-propanediyl) ester, (2E,2'E)-, 617-425-8 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C23H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PATJZXBBUQEFOY-NXZHAISVSA-N |
| Fcsp3 | 0.217391304347826 |
| Logs | -3.878 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.307 |
| Compound Name | Glyceryl 1,3-diferulate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 444.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.838703200000001 |
| Inchi | InChI=1S/C23H24O9/c1-29-20-11-15(3-7-18(20)25)5-9-22(27)31-13-17(24)14-32-23(28)10-6-16-4-8-19(26)21(12-16)30-2/h3-12,17,24-26H,13-14H2,1-2H3/b9-5+,10-6+ |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OCC(O)COC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
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