Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006258

Phytochemical name: beta-Fenchyl acetate

Synonymous chemical names:
β-fenchyl acetate (endo), beta-Fenchyl acetate, [(1R,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate

External chemical identifiers:
CID:CID_76964609

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Chemical structure information

SMILES:
CC(=O)O[C@H]1[C@]2(C)CC[C@@H](C1(C)C)C2

InChI:
InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3/t9-,10-,12-/m1/s1

InChIKey:
JUWUWIGZUVEFQB-CKYFFXLPSA-N

DeepSMILES:
CC=O)O[C@H][C@]C)CC[C@@H]C6C)C))C5

Functional groups:
CC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC1C2

Scaffold Graph/Node level:
C1CC2CCC1C2

Scaffold Graph level:
C1CC2CCC1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Camphane monoterpenoids, Fenchane monoterpenoids

NP-Likeness score: 2.51

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Chemical structure download