Lindenanolide E
PubChem CID: 497198
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| Compound Synonyms | Lindenanolide E, (1S,4S,5R)-2,4-dimethyl-4-[(4-methyl-2,5-dioxo-3-furyl)methyl]bicyclo[3.1.0]hex-2-ene-3-carbaldehyde, Bicyclo[3.1.0]hex-2-ene-3-carboxaldehyde, 4-[(2,5-dihydro-4-methyl-2,5-dioxo-3-furanyl)methyl]-2,4-dimethyl-, (1S,4S,5R)- |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4S,5R)-2,4-dimethyl-4-[(4-methyl-2,5-dioxofuran-3-yl)methyl]bicyclo[3.1.0]hex-2-ene-3-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C15H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BJZVPSQUDMLTBR-OSQNNJELSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.018 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.151 |
| Compound Name | Lindenanolide E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 260.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 260.279 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1818917999999994 |
| Inchi | InChI=1S/C15H16O4/c1-7-9-4-11(9)15(3,12(7)6-16)5-10-8(2)13(17)19-14(10)18/h6,9,11H,4-5H2,1-3H3/t9-,11-,15+/m1/s1 |
| Smiles | CC1=C([C@@]([C@H]2[C@@H]1C2)(C)CC3=C(C(=O)OC3=O)C)C=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chukrasia Tabularis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lindera Chunii (Plant) Rel Props:Source_db:cmaup_ingredients