Summary

IMPPAT Phytochemical identifier: IMPHY012919

Phytochemical name: 3-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]butan-2-one

Synonymous chemical names:
nordavanone

External chemical identifiers:
CID:6431481

---

Chemical structure information

SMILES:
C=C[C@@]1(C)CC[C@H](O1)C(C(=O)C)C

InChI:
InChI=1S/C11H18O2/c1-5-11(4)7-6-10(13-11)8(2)9(3)12/h5,8,10H,1,6-7H2,2-4H3/t8?,10-,11-/m0/s1

InChIKey:
RNEVZQGFNUZDJC-CSUXEGHOSA-N

DeepSMILES:
C=C[C@@]C)CC[C@H]O5)CC=O)C))C

Functional groups:
C=CC, CC(C)=O, COC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCOC1

Scaffold Graph/Node level:
C1CCOC1

Scaffold Graph level:
C1CCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxolanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 2.665

---

Chemical structure download