Summary

IMPPAT Phytochemical identifier: IMPHY016715

Phytochemical name: Kessanyl acetate

Synonymous chemical names:
kessanyl acetate

External chemical identifiers:
CID:101635456, ZINC:ZINC000238765064

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Chemical structure information

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

InChI:
InChI=1S/C17H28O3/c1-10-6-7-13-12(10)8-14-15(19-11(2)18)9-17(13,5)20-16(14,3)4/h10,12-15H,6-9H2,1-5H3/t10-,12-,13-,14+,15+,17+/m1/s1

InChIKey:
CGBOQYJQRLRGIE-QFCZPAJMSA-N

DeepSMILES:
CC=O)O[C@H]C[C@]C)OC[C@H]6C[C@H][C@H]7CC[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 Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 3.016

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Chemical structure download