(1aR,3aS,7aR)-6-chloro-5-[(Z)-1-chloroprop-1-enyl]-3a-hydroxy-2,2-dimethyl-1,1a-dihydrocyclopropa[c][1]benzofuran-4,7-dione
PubChem CID: 6441902
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C23CC2CCC13 |
| Np Classifier Class | Spirovetivane sesquiterpenoids |
| Deep Smiles | C/C=C/C=CCl)C=O)[C@][C@]C6=O))O)OC[C@@H]5C6))C)C))))))))Cl |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC(O)C23CC2COC13 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1aR,3aS,7aR)-6-chloro-5-[(Z)-1-chloroprop-1-enyl]-3a-hydroxy-2,2-dimethyl-1,1a-dihydrocyclopropa[c][1]benzofuran-4,7-dione |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H14Cl2O4 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)C23CC2COC13 |
| Inchi Key | AXISNCBNWIBCID-CUEYWHJQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | chloromycorrhizin a |
| Esol Class | Soluble |
| Functional Groups | C/C=C(Cl)C1=C(Cl)C(=O)C[C@](O)(OC)C1=O |
| Compound Name | (1aR,3aS,7aR)-6-chloro-5-[(Z)-1-chloroprop-1-enyl]-3a-hydroxy-2,2-dimethyl-1,1a-dihydrocyclopropa[c][1]benzofuran-4,7-dione |
| Exact Mass | 316.027 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.027 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 317.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H14Cl2O4/c1-4-6(15)8-9(16)11(18)13-5-7(13)12(2,3)20-14(13,19)10(8)17/h4,7,19H,5H2,1-3H3/b6-4-/t7-,13+,14+/m0/s1 |
| Smiles | C/C=C(/C1=C(C(=O)[C@@]23C[C@H]2C(O[C@@]3(C1=O)O)(C)C)Cl)\Cl |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Monotropa Hypopitys (Plant) Rel Props:Reference:ISBN:9788185042084