Buddledin-A
PubChem CID: 5477391
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| Compound Synonyms | Buddledin-A, NSC314033, NSC-314033, 62346-20-7, Bicyclo[7.2.0]undec-4-en-3-one,11,11-trimethyl-8-methylene-, [1R-(1R*,2R*,4E,9S*)]- |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 484.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(4Z)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undec-4-enyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C17H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SXWKLEULMBLXJM-FLIBITNWSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -2.768 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.409 |
| Compound Name | Buddledin-A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 276.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6139311999999997 |
| Inchi | InChI=1S/C17H24O3/c1-10-7-6-8-11(2)15(19)16(20-12(3)18)14-13(10)9-17(14,4)5/h8,13-14,16H,1,6-7,9H2,2-5H3/b11-8- |
| Smiles | C/C/1=C/CCC(=C)C2CC(C2C(C1=O)OC(=O)C)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buddleja Davidii (Plant) Rel Props:Source_db:cmaup_ingredients