[2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3-methoxypropyl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 102184431
Connections displayed (default: 10).
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| Topological Polar Surface Area | 115.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 525.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3-methoxypropyl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C21H24O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IYGJNXKQEYRFJG-UITAMQMPSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.439 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.874 |
| Compound Name | [2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3-methoxypropyl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 404.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.379579896551725 |
| Inchi | InChI=1S/C21H24O8/c1-26-18-10-13(4-7-15(18)22)5-9-20(25)29-12-17(24)21(28-3)14-6-8-16(23)19(11-14)27-2/h4-11,17,21-24H,12H2,1-3H3/b9-5- |
| Smiles | COC1=C(C=CC(=C1)/C=C\C(=O)OCC(C(C2=CC(=C(C=C2)O)OC)OC)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients