Summary

IMPPAT Phytochemical identifier: IMPHY017444

Phytochemical name: 5,8-Epoxy-3H-2-benzopyran, 4,4a,5,8-tetrahydro-5,8-dimethyl-, (4aalpha,5alpha,8alpha)-

Synonymous chemical names:
1,8-dimethyl-4,11-dioxatricyclo[6.2.1.02,7]undeca-2,9-diene

External chemical identifiers:
CID:539553

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Chemical structure information

SMILES:
CC12C=CC(O1)(C1C2=COCC1)C

InChI:
InChI=1S/C11H14O2/c1-10-4-5-11(2,13-10)9-7-12-6-3-8(9)10/h4-5,7-8H,3,6H2,1-2H3

InChIKey:
DHOANKUAAGJHQF-UHFFFAOYSA-N

DeepSMILES:
CCC=CCO5)CC6=COCC6))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2OC1C1=COCCC12

Scaffold Graph/Node level:
C1CC2C3CCC(O3)C2CO1

Scaffold Graph level:
C1CCC2C3CCC(C3)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Furopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 1.695

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Chemical structure download