Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018100

Phytochemical name: [(1S,2R,3R,4R)-3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate

Synonymous chemical names:
[(1S,2R,3R,4R)-3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate

External chemical identifiers:
CID:CID_101622747

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Chemical structure information

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

InChI:
InChI=1S/C14H22O4/c1-8(15)17-11-10-6-7-14(5,13(10,3)4)12(11)18-9(2)16/h10-12H,6-7H2,1-5H3/t10-,11-,12+,14+/m1/s1

InChIKey:
CZVBVENFASJLSO-NMKXLXIOSA-N

DeepSMILES:
CC=O)O[C@@H][C@H]CC[C@@][C@H]6OC=O)C))))C5C)C))C

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

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Camphane monoterpenoids

NP-Likeness score: 2.162

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Chemical structure download