Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008071

Phytochemical name: 4-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]oxolane

Synonymous chemical names:
marmelo oxide a

External chemical identifiers:
CID:CID_131751905

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Chemical structure information

SMILES:
CC1COC(C1)/C=C\C(=C)C

InChI:
InChI=1S/C10H16O/c1-8(2)4-5-10-6-9(3)7-11-10/h4-5,9-10H,1,6-7H2,2-3H3/b5-4-

InChIKey:
SULWOTZUSYCRIP-PLNGDYQASA-N

DeepSMILES:
CCCOCC5)/C=C\C=C)C

Functional groups:
COC, C=C(C)/C=C\C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCOC1

Scaffold Graph/Node level:
C1CCOC1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Tetrahydrofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 2.594

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Chemical structure download