Isatinecic acid
PubChem CID: 6440904
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| Compound Synonyms | Isatinecic acid, Retrorsic acid, 34081-90-8, (2S,3R,5Z)-5-ethylidene-2-hydroxy-2-(hydroxymethyl)-3-methylhexanedioic acid, Hexanedioic acid, 5-ethylidene-2-hydroxy-2-(hydroxymethyl)-3-methyl-, (S-(R*,S*-(Z)))-, DB-246918 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Branched fatty acids, Hydroxy fatty acids |
| Deep Smiles | C/C=CC=O)O))/C[C@H][C@@]C=O)O))CO))O))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Hydroxy acids and derivatives |
| Classyfire Subclass | Medium-chain hydroxy acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 308.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3R,5Z)-5-ethylidene-2-hydroxy-2-(hydroxymethyl)-3-methylhexanedioic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O6 |
| Inchi Key | WGBRYLLSVMNVMD-KZQRQWSDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | retronecic acid |
| Esol Class | Very soluble |
| Functional Groups | C/C=C(/C)C(=O)O, CC(=O)O, CO |
| Compound Name | Isatinecic acid |
| Exact Mass | 232.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 232.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H16O6/c1-3-7(8(12)13)4-6(2)10(16,5-11)9(14)15/h3,6,11,16H,4-5H2,1-2H3,(H,12,13)(H,14,15)/b7-3-/t6-,10-/m1/s1 |
| Smiles | C/C=C(/C[C@@H](C)[C@](CO)(C(=O)O)O)\C(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Senecio Vulgaris (Plant) Rel Props:Reference:ISBN:9788185042114