Summary

IMPPAT Phytochemical identifier: IMPHY011064

Phytochemical name: Cyclopropa[d]naphthalen-3(1H)-one, octahydro-2,4a,8,8-tetramethyl-, (1aS,2S,4aS,8aS)-

Synonymous chemical names:
3-thujopsanone

External chemical identifiers:
CID:13893399, SureChEMBL:SCHEMBL20024360

---

Chemical structure information

SMILES:
O=C1C[C@]2(C)CCCC([C@@]32[C@H]([C@@H]1C)C3)(C)C

InChI:
InChI=1S/C15H24O/c1-10-11-8-15(11)13(2,3)6-5-7-14(15,4)9-12(10)16/h10-11H,5-9H2,1-4H3/t10-,11-,14-,15-/m0/s1

InChIKey:
LFWRAJWJODKLTN-GVARAGBVSA-N

DeepSMILES:
O=CC[C@]C)CCCC[C@]6[C@H][C@@H]%10C))C3)))C)C

Functional groups:
CC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCCC23CC3C1

Scaffold Graph/Node level:
OC1CC2CCCCC23CC3C1

Scaffold Graph level:
CC1CC2CCCCC23CC3C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Thujopsane sesquiterpenoids

NP-Likeness score: 2.385

---

Chemical structure download