3,4-Dihydroxy-5-oxocyclohex-3-ene-1-carboxylic acid
PubChem CID: 20871246
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| Compound Synonyms | 184105-29-1, 3,4-Dihydroxy-5-oxocyclohex-3-ene-1-carboxylic acid, 3-Cyclohexene-1-carboxylic acid, 3,4-dihydroxy-5-oxo-, SCHEMBL13851176, DTXSID80610085 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | OC=O)CCC=CC=O)C6))O))O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 265.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4-dihydroxy-5-oxocyclohex-3-ene-1-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H8O5 |
| Scaffold Graph Node Bond Level | O=C1C=CCCC1 |
| Inchi Key | HMTHXCPTLNEEGY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | dihydrogallic acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)C(O)=C(C)O, CC(=O)O |
| Compound Name | 3,4-Dihydroxy-5-oxocyclohex-3-ene-1-carboxylic acid |
| Exact Mass | 172.037 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.037 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 172.13 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h3,8,10H,1-2H2,(H,11,12) |
| Smiles | C1C(CC(=O)C(=C1O)O)C(=O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Reference:ISBN:9788185042145