(9bS)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
PubChem CID: 122718
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| Compound Synonyms | Usninic acid, (9bS)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione, 1,3(2H,9bH)-Dibenzofurandione, 2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-, (9bS)-, (9bS)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-dibenzofuran-1,3-dione, UNII-5HYW08F205, SCHEMBL9982861, Usnic acid (Carbonusinic acid), CHEBI:125464, CUCUKLJLRRAKFN-KKIBXBACSA-N, NSC 5889, EINECS 228-181-3, NSC149788, FU65530, NS00120834, AK-693/21124013, BRD-A99182808-001-01-7, Q27216083, (9bS)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-(2H,9bH)-dibenzofuran-1,3-dione |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (9bS)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C18H16O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CUCUKLJLRRAKFN-KKIBXBACSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.886 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.752 |
| Compound Name | (9bS)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 344.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8347778 |
| Inchi | InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3/t11?,18-/m1/s1 |
| Smiles | CC1=C(C(=C2C(=C1O)[C@]3(C(=CC(=O)C(C3=O)C(=O)C)O2)C)C(=O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Alatus (Plant) Rel Props:Source_db:cmaup_ingredients