[2-acetyloxy-3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] acetate
PubChem CID: 5386548
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| Compound Synonyms | NSC613760, CHEMBL477527, NSC-613760 |
|---|---|
| Topological Polar Surface Area | 89.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 578.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-acetyloxy-3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C22H24O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WKBAIQKBJAZKOF-BQYQJAHWSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -4.844 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.482 |
| Compound Name | [2-acetyloxy-3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 416.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.313241200000001 |
| Inchi | InChI=1S/C22H24O8/c1-13(23)29-20-16(9-10-17(25-3)22(20)30-14(2)24)8-7-15-11-18(26-4)21(28-6)19(12-15)27-5/h7-12H,1-6H3/b8-7+ |
| Smiles | CC(=O)OC1=C(C=CC(=C1OC(=O)C)OC)/C=C/C2=CC(=C(C(=C2)OC)OC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Combretum Caffrum (Plant) Rel Props:Source_db:cmaup_ingredients