[(1S,4aS,6S,8aS)-4,8a-dimethyl-6-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-2-oxo-1,4a,5,6,7,8-hexahydronaphthalen-1-yl] acetate
PubChem CID: 102135969
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,4aS,6S,8aS)-4,8a-dimethyl-6-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-2-oxo-1,4a,5,6,7,8-hexahydronaphthalen-1-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C22H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JEFRLQNZUYQILU-FFCQJYASSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -3.727 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.229 |
| Compound Name | [(1S,4aS,6S,8aS)-4,8a-dimethyl-6-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-2-oxo-1,4a,5,6,7,8-hexahydronaphthalen-1-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 360.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.381762800000001 |
| Inchi | InChI=1S/C22H32O4/c1-13(2)9-18(24)10-14(3)17-7-8-22(6)19(12-17)15(4)11-20(25)21(22)26-16(5)23/h9,11,14,17,19,21H,7-8,10,12H2,1-6H3/t14-,17+,19+,21-,22+/m1/s1 |
| Smiles | CC1=CC(=O)[C@H]([C@@]2([C@H]1C[C@H](CC2)[C@H](C)CC(=O)C=C(C)C)C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Laburnum Anagyroides (Plant) Rel Props:Source_db:cmaup_ingredients