Summary

IMPPAT Phytochemical identifier: IMPHY017406

Phytochemical name: 1-Benzoxirene-2,5-dione, 4-(3-oxobutyl)hexahydro-3,3,4-trimethyl

Synonymous chemical names:
1-benzoxirene-2,5-dione, 4-(3-oxobutyl)hexahydro-3,3,4-trimethyl

External chemical identifiers:
CID:536547

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Chemical structure information

SMILES:
CC(=O)CCC1(C)C(=O)C2OC2C(=O)C1(C)C

InChI:
InChI=1S/C13H18O4/c1-7(14)5-6-13(4)11(16)9-8(17-9)10(15)12(13,2)3/h8-9H,5-6H2,1-4H3

InChIKey:
WICCRSLJPMTZJK-UHFFFAOYSA-N

DeepSMILES:
CC=O)CCCC)C=O)COC3C=O)C7C)C

Functional groups:
CC(C)=O, O=C1CCC(=O)C2OC12

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC(=O)C2OC12

Scaffold Graph/Node level:
OC1CCC(O)C2OC12

Scaffold Graph level:
CC1CCC(C)C2CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxepanes

NP-Likeness score: 1.347

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Chemical structure download