[(2R,4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate
PubChem CID: 162657102
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| Compound Synonyms | CHEMBL4756977 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C24H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NIFOMTGWWSHXPP-DIKVZGKSSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.076 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.821 |
| Compound Name | [(2R,4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-7-oxo-3,4-dihydro-2H-naphthalen-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6784790000000016 |
| Inchi | InChI=1S/C24H36O7/c1-7-29-18-12-24(28,13-30-18)11-8-16-14(2)19(26)20(27)21-22(4,5)17(31-15(3)25)9-10-23(16,21)6/h17-18,27-28H,7-13H2,1-6H3/t17-,18?,23-,24?/m1/s1 |
| Smiles | CCOC1CC(CO1)(CCC2=C(C(=O)C(=C3[C@@]2(CC[C@H](C3(C)C)OC(=O)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