2-Acetaxyacorenone
PubChem CID: 10850234
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| Compound Synonyms | 2-acetaxyacorenone, 185154-95-4, CHEMBL1163507, DTXSID901131285, (1S,2R,4S,5S)-2-(Acetyloxy)-4,8-dimethyl-1-(1-methylethyl)spiro[4.5]dec-8-en-7-one |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 449.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,3R,4S,5S)-1,8-dimethyl-9-oxo-4-propan-2-ylspiro[4.5]dec-7-en-3-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Is Pains | False |
| Molecular Formula | C17H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LDEHIZSFHFOEKN-DXEWXGHRSA-N |
| Fcsp3 | 0.7647058823529411 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 2-Acetaxyacorenone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 278.188 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 278.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 278.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5730304 |
| Inchi | InChI=1S/C17H26O3/c1-10(2)16-15(20-13(5)18)8-12(4)17(16)7-6-11(3)14(19)9-17/h6,10,12,15-16H,7-9H2,1-5H3/t12-,15+,16+,17-/m0/s1 |
| Smiles | C[C@H]1C[C@H]([C@H]([C@]12CC=C(C(=O)C2)C)C(C)C)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients