[(2S)-1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 162900100
Connections displayed (default: 10).
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| Topological Polar Surface Area | 123.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 594.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2S)-1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C22H22O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HQOQGXKMDHLZRB-AKOOGVAKSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | -3.354 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.329 |
| Compound Name | [(2S)-1-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 414.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.7559420000000006 |
| Inchi | InChI=1S/C22H22O8/c1-28-20-12-16(4-9-19(20)25)6-10-21(26)29-14-18(13-23)30-22(27)11-5-15-2-7-17(24)8-3-15/h2-12,18,23-25H,13-14H2,1H3/b10-6+,11-5+/t18-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@H](CO)OC(=O)/C=C/C2=CC=C(C=C2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyclamen Purpurascens (Plant) Rel Props:Source_db:cmaup_ingredients