(E)-2-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-4-[(2R)-3-(hydroxymethyl)-5-oxo-2H-furan-2-yl]but-2-enal
PubChem CID: 10386287
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 755.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E)-2-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-4-[(2R)-3-(hydroxymethyl)-5-oxo-2H-furan-2-yl]but-2-enal |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Is Pains | False |
| Molecular Formula | C25H36O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LJXILPIFWYMKCJ-HSACWFNSSA-N |
| Fcsp3 | 0.68 |
| Rotatable Bond Count | 7.0 |
| Compound Name | (E)-2-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-4-[(2R)-3-(hydroxymethyl)-5-oxo-2H-furan-2-yl]but-2-enal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.261 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 400.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.387765800000002 |
| Inchi | InChI=1S/C25H36O4/c1-17-6-11-22-24(2,3)12-5-13-25(22,4)20(17)9-7-18(15-26)8-10-21-19(16-27)14-23(28)29-21/h8,14-15,21-22,27H,5-7,9-13,16H2,1-4H3/b18-8+/t21-,22+,25-/m1/s1 |
| Smiles | CC1=C([C@]2(CCCC([C@@H]2CC1)(C)C)C)CC/C(=C\C[C@@H]3C(=CC(=O)O3)CO)/C=O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Finetianum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Smithii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Drosera Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients