Summary

IMPPAT Phytochemical identifier: IMPHY012917

Phytochemical name: 8-Isobutyryloxy isobornyl isobutyrate

Synonymous chemical names:
8-(isobutyryloxy)isobornyl isobutyrate, 8-isobutyryloxy isobornyl isobutyrate, 8-isobutyryloxy isobornyl-isobutyrate

External chemical identifiers:
CID:6430792

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Chemical structure information

SMILES:
CC(C(=O)OCC1(C)[C@H]2CC[C@]1(C)[C@@H](C2)OC(=O)C(C)C)C

InChI:
InChI=1S/C18H30O4/c1-11(2)15(19)21-10-18(6)13-7-8-17(18,5)14(9-13)22-16(20)12(3)4/h11-14H,7-10H2,1-6H3/t13-,14+,17+,18?/m0/s1

InChIKey:
TYRVJKXVESQUNB-MJKDJBKUSA-N

DeepSMILES:
CCC=O)OCCC)[C@H]CC[C@]5C)[C@@H]C6)OC=O)CC)C)))))))))))))C

Functional groups:
CC(=O)OC, COC(C)=O

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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

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP-Likeness score: 1.953

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Chemical structure download