Summary

IMPPAT Phytochemical identifier: IMPHY015563

Phytochemical name: (3R,6R)-6-ethenyl-2,2,6-trimethyloxan-3-yl acetate

Synonymous chemical names:
cis-acetoxylinalool oxide

External chemical identifiers:
CID:21116838

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Chemical structure information

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

InChI:
InChI=1S/C12H20O3/c1-6-12(5)8-7-10(14-9(2)13)11(3,4)15-12/h6,10H,1,7-8H2,2-5H3/t10-,12+/m1/s1

InChIKey:
IRWLDXUJBJPFNV-PWSUYJOCSA-N

DeepSMILES:
C=C[C@@]C)CC[C@H]CO6)C)C))OC=O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCOCC1

Scaffold Graph/Node level:
C1CCOCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 3.074

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Chemical structure download