(4aR)-8-hydroxy-5-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione
PubChem CID: 162662266
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| Compound Synonyms | CHEMBL4764049 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 826.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aR)-8-hydroxy-5-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Is Pains | False |
| Molecular Formula | C21H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HTLITAHPLMAEHW-YCRPNKLZSA-N |
| Fcsp3 | 0.5714285714285714 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (4aR)-8-hydroxy-5-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.173 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 374.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.144884600000001 |
| Inchi | InChI=1S/C21H26O6/c1-11-13(7-6-12-10-15(26-5)27-19(12)25)21(4)9-8-14(22)20(2,3)18(21)17(24)16(11)23/h10,15,24H,6-9H2,1-5H3/t15-,21+/m0/s1 |
| Smiles | CC1=C([C@]2(CCC(=O)C(C2=C(C1=O)O)(C)C)C)CCC3=C[C@H](OC3=O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients