Desmodilactone
PubChem CID: 191545
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| Compound Synonyms | Desmodilactone, 60010-74-4, D-Xylonic acid, 2-(acetylamino)-2,3,5-trideoxy-3-methyl-, lactone, N-[(3R,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]acetamide, CHEBI:229101, N-[(3R,4R,5R)-2-keto-4,5-dimethyl-tetrahydrofuran-3-yl]acetamide, N-[(3R,4R,5R)-4,5-dimethyl-2-oxidanylidene-oxolan-3-yl]ethanamide |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Deep Smiles | CC=O)N[C@H]C=O)O[C@@H][C@@H]5C))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CCCO1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 214.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | N-[(3R,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]acetamide |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H13NO3 |
| Scaffold Graph Node Bond Level | O=C1CCCO1 |
| Inchi Key | ZPMSJPDTFABBSV-HBPOCXIASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | desmodilactone |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)NC, COC(C)=O |
| Compound Name | Desmodilactone |
| Exact Mass | 171.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 171.09 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 171.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H13NO3/c1-4-5(2)12-8(11)7(4)9-6(3)10/h4-5,7H,1-3H3,(H,9,10)/t4-,5+,7+/m0/s1 |
| Smiles | C[C@H]1[C@H](OC(=O)[C@@H]1NC(=O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Desmodium Styracifolium (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/8368079