Methyl 4-(3,4-dihydroxyphenyl)-2-[2-(3,4-dihydroxyphenyl)ethenyl]but-2-enoate
PubChem CID: 74040801
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| Topological Polar Surface Area | 107.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 4-(3,4-dihydroxyphenyl)-2-[2-(3,4-dihydroxyphenyl)ethenyl]but-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C19H18O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ATJCRATUAFXRMR-UHFFFAOYSA-N |
| Fcsp3 | 0.1052631578947368 |
| Logs | -2.953 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.129 |
| Compound Name | Methyl 4-(3,4-dihydroxyphenyl)-2-[2-(3,4-dihydroxyphenyl)ethenyl]but-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 342.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.032251400000001 |
| Inchi | InChI=1S/C19H18O6/c1-25-19(24)14(6-2-12-4-8-15(20)17(22)10-12)7-3-13-5-9-16(21)18(23)11-13/h2,4-11,20-23H,3H2,1H3 |
| Smiles | COC(=O)C(=CCC1=CC(=C(C=C1)O)O)C=CC2=CC(=C(C=C2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Lindleyanum (Plant) Rel Props:Source_db:cmaup_ingredients