(2S,4S,5S)-4-(2-methoxyphenyl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,3-dioxane
PubChem CID: 118720800
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| Compound Synonyms | CHEMBL3355397, BDBM50041015 |
|---|---|
| Topological Polar Surface Area | 46.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,4S,5S)-4-(2-methoxyphenyl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,3-dioxane |
| Prediction Hob | 1.0 |
| Target Id | NPT4736 |
| Xlogp | 6.3 |
| Molecular Formula | C30H32O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WCEFOXUILOSDFG-FUMILJRZSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -2.733 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.525 |
| Compound Name | (2S,4S,5S)-4-(2-methoxyphenyl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,3-dioxane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 472.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.50667362857143 |
| Inchi | InChI=1S/C30H32O5/c1-31-26-16-7-4-11-22(26)13-10-14-24-21-34-29(20-19-23-12-5-8-17-27(23)32-2)35-30(24)25-15-6-9-18-28(25)33-3/h4-13,15-20,24,29-30H,14,21H2,1-3H3/b13-10+,20-19+/t24-,29-,30-/m0/s1 |
| Smiles | COC1=CC=CC=C1/C=C/C[C@H]2CO[C@@H](O[C@@H]2C3=CC=CC=C3OC)/C=C/C4=CC=CC=C4OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Torreya Fargesii (Plant) Rel Props:Source_db:cmaup_ingredients