(2R,4R,5R)-4-(2,6-dimethoxyphenyl)-5-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enyl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-dioxane
PubChem CID: 118720802
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3355400, BDBM50041012 |
|---|---|
| Topological Polar Surface Area | 64.599 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 733.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,4R,5R)-4-(2,6-dimethoxyphenyl)-5-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enyl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-dioxane |
| Prediction Hob | 0.0 |
| Target Id | NPT4736 |
| Xlogp | 6.2 |
| Molecular Formula | C32H36O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LSTQHYSVLGDHPP-VBARPAKUSA-N |
| Fcsp3 | 0.3125 |
| Logs | -6.168 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.209 |
| Compound Name | (2R,4R,5R)-4-(2,6-dimethoxyphenyl)-5-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enyl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-dioxane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 532.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.676463061538463 |
| Inchi | InChI=1S/C32H36O7/c1-33-25-14-7-6-11-22(25)19-20-30-38-21-23(12-8-13-24-26(34-2)15-9-16-27(24)35-3)32(39-30)31-28(36-4)17-10-18-29(31)37-5/h6-11,13-20,23,30,32H,12,21H2,1-5H3/b13-8+,20-19+/t23-,30-,32-/m1/s1 |
| Smiles | COC1=C(C(=CC=C1)OC)/C=C/C[C@@H]2CO[C@H](O[C@H]2C3=C(C=CC=C3OC)OC)/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