Trichodesmic acid
PubChem CID: 21125374
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| Compound Synonyms | Trichodesmic acid, 26543-10-2, (2R,3R,4R)-3-hydroxy-2,3-dimethyl-5-oxo-4-propan-2-yloxolane-2-carboxylic acid, (2R,3R,4R)-3-hydroxy-4-isopropyl-2,3-dimethyl-5-oxotetrahydrofuran-2-carboxylic acid, (+)-Trichodesmic acid, 2-Furoic acid, tetrahydro-3-hydroxy-4-isopropyl-2,3-dimethyl-5-oxo-, (2R,3R,4R)-, L-Arabinaric acid, 2-deoxy-3,4-di-C-methyl-2-(1-methylethyl)-, 1,4-lactone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC1 |
| Deep Smiles | CC[C@H]C=O)O[C@@][C@]5C)O))C)C=O)O))))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1CCCO1 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 311.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,3R,4R)-3-hydroxy-2,3-dimethyl-5-oxo-4-propan-2-yloxolane-2-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O5 |
| Scaffold Graph Node Bond Level | O=C1CCCO1 |
| Inchi Key | DJTDNGXDCPYMOP-QUNWWBBNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | trichodesmic acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CO, COC(C)=O |
| Compound Name | Trichodesmic acid |
| Exact Mass | 216.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 216.23 |
| 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/C10H16O5/c1-5(2)6-7(11)15-10(4,8(12)13)9(6,3)14/h5-6,14H,1-4H3,(H,12,13)/t6-,9+,10-/m0/s1 |
| Smiles | CC(C)[C@H]1C(=O)O[C@@]([C@]1(C)O)(C)C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
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