(4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione
PubChem CID: 162653826
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| Compound Synonyms | CHEMBL4753064 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 761.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C22H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CMKGSOKVUXAPSZ-VUQFPLBCSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -3.879 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.118 |
| Compound Name | (4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9892504000000013 |
| Inchi | InChI=1S/C22H32O6/c1-6-27-16-11-22(26,12-28-16)10-7-14-13(2)17(24)18(25)19-20(3,4)15(23)8-9-21(14,19)5/h16,25-26H,6-12H2,1-5H3/t16?,21-,22?/m1/s1 |
| Smiles | CCOC1CC(CO1)(CCC2=C(C(=O)C(=C3[C@@]2(CCC(=O)C3(C)C)C)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients