Summary

IMPPAT Phytochemical identifier: IMPHY017809

Phytochemical name: 2,3-Dihydro-2,2,5,5,7,7-hexamethylbenzofuran-4,6(5H,7H)-dione

Synonymous chemical names:
3,3,5,5,8,8 hexamethyl 7 oxabicyclo[4.3.0] non 1(6)ene 2,4 dione (= dione a), 3,3,5,5,8,8-hexamethyl-7-oxabicyclo[4.3.0]non-1(6)-ene-2,4-dione

External chemical identifiers:
CID:90993214

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Chemical structure information

SMILES:
O=C1C2=C(OC(C2)(C)C)C(C(=O)C1(C)C)(C)C

InChI:
InChI=1S/C14H20O3/c1-12(2)7-8-9(15)13(3,4)11(16)14(5,6)10(8)17-12/h7H2,1-6H3

InChIKey:
JOXDTKBBPPGKAL-UHFFFAOYSA-N

DeepSMILES:
O=CC=COCC5)C)C)))CC=O)C6C)C)))C)C

Functional groups:
CC(=O)C1=C(C)OCC1, CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(=O)C2=C(C1)OCC2

Scaffold Graph/Node level:
OC1CC(O)C2CCOC2C1

Scaffold Graph level:
CC1CC(C)C2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzofurans

NP Classifier Biosynthetic pathway: Polyketides, Terpenoids

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: Simple cyclic polyketides

NP-Likeness score: 1.655

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Chemical structure download