Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000680

Phytochemical name: 3,6-Dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran

Synonymous chemical names:
3,6-Dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran, dill ether

External chemical identifiers:
CID:CID_586292, SureChEMBL:SCHEMBL6328928

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Chemical structure information

SMILES:
CC1=CC2C(CC1)C(CO2)C

InChI:
InChI=1S/C10H16O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h5,8-10H,3-4,6H2,1-2H3

InChIKey:
KBPPPUZMFQKLNP-UHFFFAOYSA-N

DeepSMILES:
CC=CCCCC6))CCO5))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2OCCC2CC1

Scaffold Graph/Node level:
C1CCC2OCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP-Likeness score: 2.789

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Chemical structure download