Summary

IMPPAT Phytochemical identifier: IMPHY017608

Phytochemical name: alpha-Kessyl hexanoate

Synonymous chemical names:
α-kessyl hexanoate

External chemical identifiers:
CID:6428966

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Chemical structure information

SMILES:
CCCCCC(=O)O[C@@H]1C[C@]2(C)OC([C@@H]1CC1C2CC[C@@H]1C)(C)C

InChI:
InChI=1S/C21H36O3/c1-6-7-8-9-19(22)23-18-13-21(5)16-11-10-14(2)15(16)12-17(18)20(3,4)24-21/h14-18H,6-13H2,1-5H3/t14-,15?,16?,17+,18+,21-/m0/s1

InChIKey:
MNBLJUIWDVQHEP-HOXBIYAJSA-N

DeepSMILES:
CCCCCC=O)O[C@@H]C[C@]C)OC[C@@H]6CCC7CC[C@@H]5C))))))))C)C

Functional groups:
CC(=O)OC, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CC3CCC(OC3)C2C1

Scaffold Graph/Node level:
C1CC2CC3CCC(OC3)C2C1

Scaffold Graph level:
C1CC2CC3CCC(CC3)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxepanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP-Likeness score: 2.407

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Chemical structure download