(3,6,7-Triacetyloxy-9-oxoxanthen-2-yl) acetate
PubChem CID: 10071226
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| Compound Synonyms | CHEMBL516734 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 701.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P12821 |
| Iupac Name | (3,6,7-triacetyloxy-9-oxoxanthen-2-yl) acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C21H16O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVZVCPHPBNOQLD-UHFFFAOYSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -6.038 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.743 |
| Compound Name | (3,6,7-Triacetyloxy-9-oxoxanthen-2-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)27-17-5-13-15(7-19(17)29-11(3)24)31-16-8-20(30-12(4)25)18(28-10(2)23)6-14(16)21(13)26/h5-8H,1-4H3 |
| Smiles | CC(=O)OC1=C(C=C2C(=C1)C(=O)C3=CC(=C(C=C3O2)OC(=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