(2R,4R,5R)-5-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enyl]-4-(2-methoxyphenyl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-dioxane
PubChem CID: 118720801
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| Compound Synonyms | CHEMBL3355399, BDBM50041013 |
|---|---|
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,4R,5R)-5-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enyl]-4-(2-methoxyphenyl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-dioxane |
| Prediction Hob | 1.0 |
| Target Id | NPT4736 |
| Xlogp | 6.2 |
| Molecular Formula | C31H34O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZRTJUSXVFCKOED-KMUPFZTJSA-N |
| Fcsp3 | 0.2903225806451613 |
| Logs | -6.155 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.389 |
| Compound Name | (2R,4R,5R)-5-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enyl]-4-(2-methoxyphenyl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-dioxane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 502.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.587363400000002 |
| Inchi | InChI=1S/C31H34O6/c1-32-26-15-7-5-11-22(26)19-20-30-36-21-23(31(37-30)25-13-6-8-16-29(25)35-4)12-9-14-24-27(33-2)17-10-18-28(24)34-3/h5-11,13-20,23,30-31H,12,21H2,1-4H3/b14-9+,20-19+/t23-,30-,31-/m1/s1 |
| Smiles | COC1=C(C(=CC=C1)OC)/C=C/C[C@@H]2CO[C@H](O[C@H]2C3=CC=CC=C3OC)/C=C/C4=CC=CC=C4OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Torreya Fargesii (Plant) Rel Props:Source_db:cmaup_ingredients