Summary

IMPPAT Phytochemical identifier: IMPHY017609

Phytochemical name: alpha-Kessyl isovalerate

Synonymous chemical names:
α-kessyl isovalerate

External chemical identifiers:
CID:6428967

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Chemical structure information

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

InChI:
InChI=1S/C20H34O3/c1-12(2)9-18(21)22-17-11-20(6)15-8-7-13(3)14(15)10-16(17)19(4,5)23-20/h12-17H,7-11H2,1-6H3/t13-,14?,15?,16+,17+,20-/m1/s1

InChIKey:
AVQQNEGVZHARMH-CBXAOSNTSA-N

DeepSMILES:
CCCC=O)O[C@H]C[C@@]C)OC[C@H]6CCC7CC[C@H]5C))))))))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-Likeness score: 2.555

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Chemical structure download