Summary

IMPPAT Phytochemical identifier: IMPHY016120

Phytochemical name: [3.3.3]Propellane

Synonymous chemical names:
[3.3.3] propellane, [3.3.3]propellane

External chemical identifiers:
CID:13552505

---

Chemical structure information

SMILES:
C1CC23C(C1)(CCC3)CCC2

InChI:
InChI=1S/C11H18/c1-4-10-6-2-7-11(10,5-1)9-3-8-10/h1-9H2

InChIKey:
IIQBIJUPWSIKEO-UHFFFAOYSA-N

DeepSMILES:
CCCCC5)CCC5)))CCC5

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC23CCCC2(C1)CCC3

Scaffold Graph/Node level:
C1CC23CCCC2(C1)CCC3

Scaffold Graph level:
C1CC23CCCC2(C1)CCC3

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbons

ClassyFire Class: Polycyclic hydrocarbons

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: 0.836

---

Chemical structure download