(2S,4S,5S)-4-(3,4-dimethoxyphenyl)-5-[(E)-3-(2,6-dimethoxyphenyl)prop-2-enyl]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-dioxane
PubChem CID: 101893663
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3355394, BDBM50041018 |
|---|---|
| Topological Polar Surface Area | 64.599 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,4S,5S)-4-(3,4-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 | VNZIUIULBCXGGL-BLWXPVKYSA-N |
| Fcsp3 | 0.3125 |
| Logs | -5.53 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.349 |
| Compound Name | (2S,4S,5S)-4-(3,4-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/c1-33-26-13-7-6-10-22(26)17-19-31-38-21-24(11-8-12-25-27(34-2)14-9-15-28(25)35-3)32(39-31)23-16-18-29(36-4)30(20-23)37-5/h6-10,12-20,24,31-32H,11,21H2,1-5H3/b12-8+,19-17+/t24-,31-,32+/m0/s1 |
| Smiles | COC1=C(C(=CC=C1)OC)/C=C/C[C@H]2CO[C@@H](O[C@@H]2C3=CC(=C(C=C3)OC)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