Coclauril
PubChem CID: 15927877
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| Compound Synonyms | Coclauril, 127350-68-9, (2E)-2-[(4R,6S)-4,6-dihydroxycyclohex-2-en-1-ylidene]acetonitrile, (1E)-1-Cyanomethylene-2-cyclohexene-4alpha,6alpha-diol, HY-N3609, AKOS032948751, DA-62436, CS-0023934, Acetonitrile, (4,6-dihydroxy-2-cyclohexen-1-ylidene)-, [4R-(1E,4,6)]-, (+)-Coclauril |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 64.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Miscellaneous polyketides |
| Deep Smiles | O[C@H]C[C@@H]O)C=C/C/6=CC#N |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | CC1CCCCC1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 246.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2E)-2-[(4R,6S)-4,6-dihydroxycyclohex-2-en-1-ylidene]acetonitrile |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H9NO2 |
| Scaffold Graph Node Bond Level | C=C1C=CCCC1 |
| Inchi Key | OKLUWXIZGZHBKD-GODNPXJHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | coclauril |
| Esol Class | Very soluble |
| Functional Groups | C/C(C=CC)=C/C#N, CO |
| Compound Name | Coclauril |
| Exact Mass | 151.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 151.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 151.16 |
| 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/C8H9NO2/c9-4-3-6-1-2-7(10)5-8(6)11/h1-3,7-8,10-11H,5H2/b6-3+/t7-,8-/m0/s1 |
| Smiles | C1[C@H](C=C/C(=C\C#N)/[C@H]1O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Miscellaneous polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Laurifolius (Plant) Rel Props:Reference:ISBN:9788172362133; ISBN:9788185042145