Summary

IMPPAT Phytochemical identifier: IMPHY001609

Phytochemical name: Coclauril

Synonymous chemical names:
coclauril

External chemical identifiers:
CID:15927877, ZINC:ZINC000034770248

---

Chemical structure information

SMILES:
O[C@H]1C[C@@H](O)C=C/C/1=CC#N

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

InChIKey:
OKLUWXIZGZHBKD-GODNPXJHSA-N

DeepSMILES:
O[C@H]C[C@@H]O)C=C/C/6=CC#N

Functional groups:
C/C(C=CC)=C/C#N, CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C=CCCC1

Scaffold Graph/Node level:
CC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Miscellaneous polyketides

NP Classifier Class: Miscellaneous polyketides

NP-Likeness score: 2.787

---

Chemical structure download