[(1S,3S,4S,4aS,8aS)-4-formyl-4a,8,8-trimethyl-3-[(1R)-1-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate
PubChem CID: 44561414
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| Compound Synonyms | CHEMBL456880 |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 664.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,3S,4S,4aS,8aS)-4-formyl-4a,8,8-trimethyl-3-[(1R)-1-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Is Pains | False |
| Molecular Formula | C22H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KEOTWGMCGRAVLB-HRUZCFLZSA-N |
| Fcsp3 | 0.7727272727272727 |
| Rotatable Bond Count | 5.0 |
| Compound Name | [(1S,3S,4S,4aS,8aS)-4-formyl-4a,8,8-trimethyl-3-[(1R)-1-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.225 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 376.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 376.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1563566000000005 |
| Inchi | InChI=1S/C22H32O5/c1-13(15-9-19(25)26-12-15)16-10-18(27-14(2)24)20-21(3,4)7-6-8-22(20,5)17(16)11-23/h9,11,13,16-18,20H,6-8,10,12H2,1-5H3/t13-,16-,17-,18-,20-,22+/m0/s1 |
| Smiles | C[C@H]([C@@H]1C[C@@H]([C@@H]2[C@@]([C@H]1C=O)(CCCC2(C)C)C)OC(=O)C)C3=CC(=O)OC3 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bowdichia Nitida (Plant) Rel Props:Source_db:cmaup_ingredients