(4aR,10aS,11R,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione
PubChem CID: 127041906
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| Compound Synonyms | CHEMBL3747302 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aR,10aS,11R,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C20H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QRIJKODYPMIMSS-IZZHEETASA-N |
| Fcsp3 | 0.7 |
| Logs | -3.808 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.367 |
| Compound Name | (4aR,10aS,11R,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8731288000000004 |
| Inchi | InChI=1S/C20H26O4/c1-10-13-15(21)11-6-7-12-19(2,3)8-5-9-20(12,4)14(11)16(22)17(13)24-18(10)23/h12,16-17,22H,5-9H2,1-4H3/t12-,16-,17+,20-/m1/s1 |
| Smiles | CC1=C2[C@@H]([C@@H](C3=C(C2=O)CC[C@H]4[C@]3(CCCC4(C)C)C)O)OC1=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Fischeriana (Plant) Rel Props:Source_db:cmaup_ingredients