Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000686

Phytochemical name: alpha-Fenchyl acetate

Synonymous chemical names:
α-fenchyl acetate, α-fenchyl acetate (7), fenchyl acetate, Fenchyl acetate,α-, alpha-Fenchyl acetate, α-fenchyl acetate*, α- fenchyl acetate, fenchyl acetate, alpha-fenchyl acetate, alpha-fenchyl-acetate

External chemical identifiers:
CID:CID_7530950, CID:CID_6427102, ZINC:ZINC000005166553

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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+/m0/s1

InChIKey:
JUWUWIGZUVEFQB-JBLDHEPKSA-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