[(1S,4aR,10aR,11aR,11bR)-4,4,8,11b-tetramethyl-9-oxo-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate
PubChem CID: 155562409
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| Compound Synonyms | CHEMBL4571114 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 728.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,4aR,10aR,11aR,11bR)-4,4,8,11b-tetramethyl-9-oxo-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C22H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FHILJSNLRVFSPJ-DIGZUXTDSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.653 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.278 |
| Compound Name | [(1S,4aR,10aR,11aR,11bR)-4,4,8,11b-tetramethyl-9-oxo-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 358.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.337163600000001 |
| Inchi | InChI=1S/C22H30O4/c1-12-15-10-14-6-7-18-21(3,4)9-8-19(25-13(2)23)22(18,5)16(14)11-17(15)26-20(12)24/h10,16-19H,6-9,11H2,1-5H3/t16-,17-,18-,19+,22+/m1/s1 |
| Smiles | CC1=C2C=C3CC[C@H]4[C@]([C@@H]3C[C@H]2OC1=O)([C@H](CCC4(C)C)OC(=O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Royleana (Plant) Rel Props:Source_db:cmaup_ingredients