3-O-Methylquercetin tetraacetate
PubChem CID: 10005544
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| Compound Synonyms | 3-O-Methylquercetin tetraacetate, 1486-69-7, 4-(5,7-Diacetoxy-3-methoxy-4-oxo-4H-chromen-2-yl)-1,2-phenylene diacetate, Quercetin 3-O-Methyl Ether Peracetate, [2-acetyloxy-4-(5,7-diacetyloxy-3-methoxy-4-oxochromen-2-yl)phenyl] acetate, 4H-1-Benzopyran-4-one, 5,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-3-methoxy-, CHEMBL350106, BAA48669, HY-N1861, AKOS022184606, DA-69996, FS-10396, CS-0017730, 4-(5,7-Diacetoxy-3-methoxy-4-oxo-4H-chromen-2-yl)-1,2-phenylenediacetate, 5-(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-3-methoxy-4-oxochromen-7-yl acetate |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 907.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | [2-acetyloxy-4-(5,7-diacetyloxy-3-methoxy-4-oxochromen-2-yl)phenyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C24H20O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IRJPBMYKKVBCHS-UHFFFAOYSA-N |
| Fcsp3 | 0.2083333333333333 |
| Logs | -4.585 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.14 |
| Compound Name | 3-O-Methylquercetin tetraacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.101 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 484.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6493463142857157 |
| Inchi | InChI=1S/C24H20O11/c1-11(25)31-16-9-19(34-14(4)28)21-20(10-16)35-23(24(30-5)22(21)29)15-6-7-17(32-12(2)26)18(8-15)33-13(3)27/h6-10H,1-5H3 |
| Smiles | CC(=O)OC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC(=O)C)OC(=O)C)OC)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhamnus Nakaharai (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all