(4,6,8-Triacetyloxy-9-oxoxanthen-3-yl) acetate
PubChem CID: 44584695
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| Compound Synonyms | CHEMBL477937 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 761.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P12821 |
| Iupac Name | (4,6,8-triacetyloxy-9-oxoxanthen-3-yl) acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C21H16O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MQYHSMXEWFHCOO-UHFFFAOYSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -5.193 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.641 |
| Compound Name | (4,6,8-Triacetyloxy-9-oxoxanthen-3-yl) acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.074 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 428.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.889557348387098 |
| Inchi | InChI=1S/C21H16O10/c1-9(22)27-13-7-16(29-11(3)24)18-17(8-13)31-20-14(19(18)26)5-6-15(28-10(2)23)21(20)30-12(4)25/h5-8H,1-4H3 |
| Smiles | CC(=O)OC1=C(C2=C(C=C1)C(=O)C3=C(O2)C=C(C=C3OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterospermum Lanceolatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all