Epi-Conferdione
PubChem CID: 11875353
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| Compound Synonyms | epi-conferdione, 950600-96-1, (4R,4aS,8aS)-3,4a,8,8-tetramethyl-4-((2-oxochromen-7-yl)oxymethyl)-4,5,6,8a-tetrahydronaphthalene-1,7-dione, (4R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[(2-oxochromen-7-yl)oxymethyl]-4,5,6,8a-tetrahydronaphthalene-1,7-dione, CHEMBL1078838, SCHEMBL12362726, AKOS030499285, (4R,4aS,8aS)-3,4a,8,8-Tetramethyl-4-(((2-oxo-2H-chromen-7-yl)oxy)methyl)-4,4a,5,6,8,8a-hexahydronaphthalene-1,7-dione |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 791.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[(2-oxochromen-7-yl)oxymethyl]-4,5,6,8a-tetrahydronaphthalene-1,7-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C24H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DXVHSOMRFHJYQX-BSDZUQITSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -4.388 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.138 |
| Compound Name | Epi-Conferdione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 394.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 394.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3760678137931035 |
| Inchi | InChI=1S/C24H26O5/c1-14-11-18(25)22-23(2,3)20(26)9-10-24(22,4)17(14)13-28-16-7-5-15-6-8-21(27)29-19(15)12-16/h5-8,11-12,17,22H,9-10,13H2,1-4H3/t17-,22-,24+/m1/s1 |
| Smiles | CC1=CC(=O)[C@H]2[C@]([C@@H]1COC3=CC4=C(C=C3)C=CC(=O)O4)(CCC(=O)C2(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Assa-Foetida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all