3-Deoxy-11,13-dihydroisosecotanapartholide
PubChem CID: 12097068
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| Compound Synonyms | 3-Deoxy-11,13-dihydroisosecotanapartholide, AKOS040763410, 572924-43-7 |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 461.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,4S,5S)-3-methyl-5-(2-methyl-5-oxocyclopenten-1-yl)-4-(3-oxobutyl)oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PDSCDNUFADIZFU-MJVIPROJSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.555 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.569 |
| Compound Name | 3-Deoxy-11,13-dihydroisosecotanapartholide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6746902 |
| Inchi | InChI=1S/C15H20O4/c1-8-4-7-12(17)13(8)14-11(6-5-9(2)16)10(3)15(18)19-14/h10-11,14H,4-7H2,1-3H3/t10-,11-,14-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H](OC1=O)C2=C(CCC2=O)C)CCC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Raddeana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aralia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mangifera Persiciformis (Plant) Rel Props:Source_db:cmaup_ingredients