[(E)-2-methyl-4-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]but-2-enyl] acetate
PubChem CID: 9797226
Connections displayed (default: 10).
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-2-methyl-4-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]but-2-enyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C17H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WHQQRQUYKZUAEE-BJMVGYQFSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -1.214 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.271 |
| Compound Name | [(E)-2-methyl-4-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]but-2-enyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.699056878260869 |
| Inchi | InChI=1S/C17H22O6/c1-9(2)16(21)15-14(20)7-13(19)12(17(15)22)6-5-10(3)8-23-11(4)18/h5,7,9,19-20,22H,6,8H2,1-4H3/b10-5+ |
| Smiles | CC(C)C(=O)C1=C(C=C(C(=C1O)C/C=C(\C)/COC(=O)C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leucanthemum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Strychnos Vanprukii (Plant) Rel Props:Source_db:cmaup_ingredients