3-Acetoxy-4-cadinen-8-one
PubChem CID: 91895388
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| Compound Synonyms | 3-Acetoxy-4-cadinen-8-one, 923950-05-4, 2-Deoxo-2-(acetyloxy)-9-oxoageraphorone, AKOS032961706, FS-9156, [(2S,4aR,5S,8R,8aS)-3,8-dimethyl-6-oxo-5-propan-2-yl-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 436.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,4aR,5S,8R,8aS)-3,8-dimethyl-6-oxo-5-propan-2-yl-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C17H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BJLBGEPDNAWIIP-NKJUWPKISA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -2.965 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.302 |
| Compound Name | 3-Acetoxy-4-cadinen-8-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 278.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 278.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1194304 |
| Inchi | InChI=1S/C17H26O3/c1-9(2)17-14-6-11(4)16(20-12(5)18)8-13(14)10(3)7-15(17)19/h6,9-10,13-14,16-17H,7-8H2,1-5H3/t10-,13+,14+,16+,17+/m1/s1 |
| Smiles | C[C@@H]1CC(=O)[C@H]([C@@H]2[C@H]1C[C@@H](C(=C2)C)OC(=O)C)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Consolida Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Helenium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Morinda Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients