[(3aR,7aR)-2-acetyl-3a-methyl-1,6,7,7a-tetrahydroinden-4-yl] acetate
PubChem CID: 163186701
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3aR,7aR)-2-acetyl-3a-methyl-1,6,7,7a-tetrahydroinden-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C14H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OATRFOOJZKLEPG-OCCSQVGLSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.918 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.27 |
| Compound Name | [(3aR,7aR)-2-acetyl-3a-methyl-1,6,7,7a-tetrahydroinden-4-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 234.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5121289999999994 |
| Inchi | InChI=1S/C14H18O3/c1-9(15)11-7-12-5-4-6-13(17-10(2)16)14(12,3)8-11/h6,8,12H,4-5,7H2,1-3H3/t12-,14+/m1/s1 |
| Smiles | CC(=O)C1=C[C@]2([C@@H](C1)CCC=C2OC(=O)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Lapathifolia (Plant) Rel Props:Source_db:cmaup_ingredients