Fraxinellonone
PubChem CID: 6712624
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| Compound Synonyms | Fraxinellonone, NCI60_036419, CHEMBL403869, MEGxp0_000827, ACon1_000877, NSC701399, NSC-701399, (3R,3aR)-3-(furan-3-yl)-3a,7-dimethyl-4,5-dihydro-3H-2-benzofuran-1,6-dione, NCGC00169272-01, 128475-17-2 |
|---|---|
| Topological Polar Surface Area | 56.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 451.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3R,3aR)-3-(furan-3-yl)-3a,7-dimethyl-4,5-dihydro-3H-2-benzofuran-1,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C14H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CGHVUSLIWOGTID-GXTWGEPZSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.7 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.499 |
| Compound Name | Fraxinellonone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 246.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4828799555555556 |
| Inchi | InChI=1S/C14H14O4/c1-8-10(15)3-5-14(2)11(8)13(16)18-12(14)9-4-6-17-7-9/h4,6-7,12H,3,5H2,1-2H3/t12-,14+/m0/s1 |
| Smiles | CC1=C2C(=O)O[C@H]([C@@]2(CCC1=O)C)C3=COC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dictamnus Dasycarpus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all