Isosecotanapartholide
PubChem CID: 13918473
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| Compound Synonyms | isosecotanapartholide, CHEBI:66089, (4S,5S)-5-[(3S)-3-hydroxy-2-methyl-5-oxocyclopent-1-en-1-yl]-3-methylidene-4-(3-oxobutyl)dihydrofuran-2(3H)-one, (4S,5S)-5-[(3S)-3-hydroxy-2-methyl-5-oxocyclopenten-1-yl]-3-methylidene-4-(3-oxobutyl)oxolan-2-one, 102926-01-2, (4S,5S)-5-((3S)-3-hydroxy-2-methyl-5-oxocyclopent-1-en-1-yl)-3-methylidene-4-(3-oxobutyl)dihydrofuran-2(3H)-one, (4S,5S)-5-((3S)-3-hydroxy-2-methyl-5-oxocyclopenten-1-yl)-3-methylidene-4-(3-oxobutyl)oxolan-2-one, CHEMBL508537, FS-8535, Q27134603 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4S,5S)-5-[(3S)-3-hydroxy-2-methyl-5-oxocyclopenten-1-yl]-3-methylidene-4-(3-oxobutyl)oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Molecular Formula | C15H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XXYRTFCLQHKIDU-MJVIPROJSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -1.841 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.169 |
| Compound Name | Isosecotanapartholide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 278.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 278.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9927847999999997 |
| Inchi | InChI=1S/C15H18O5/c1-7(16)4-5-10-8(2)15(19)20-14(10)13-9(3)11(17)6-12(13)18/h10-11,14,17H,2,4-6H2,1,3H3/t10-,11-,14-/m0/s1 |
| Smiles | CC1=C(C(=O)C[C@@H]1O)[C@@H]2[C@H](C(=C)C(=O)O2)CCC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Iwayomogi (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Rutifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all