Summary

IMPPAT Phytochemical identifier: IMPHY016884

Phytochemical name: alpha-Kessyl acetate

Synonymous chemical names:
α-kessyl acetate

External chemical identifiers:
CID:101635455, ZINC:ZINC000038321759

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1C[C@H]([C@@H]2[C@@H]1[C@]1(C)CC[C@H](C2)C(O1)(C)C)C

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

InChIKey:
SXGDMINSYARVTP-ZTUHZDJASA-N

DeepSMILES:
CC=O)O[C@@H]C[C@H][C@@H][C@@H]5[C@]C)CC[C@H]C7)CO6)C)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: 3.324

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Chemical structure download