Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018213

Phytochemical name: 9-Ethoxy-10-oxatricyclo[7.2.1.0(1,6)]dodecan-11-one

Synonymous chemical names:
9-Ethoxy-10-oxatricyclo[7.2.1.0(1,6)]dodecan-11-one

External chemical identifiers:
CID:CID_586435

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Chemical structure information

SMILES:
CCOC12CCC3C(C2)(C(=O)O1)CCCC3

InChI:
InChI=1S/C13H20O3/c1-2-15-13-8-6-10-5-3-4-7-12(10,9-13)11(14)16-13/h10H,2-9H2,1H3

InChIKey:
CTIYRPUTFCMREZ-UHFFFAOYSA-N

DeepSMILES:
CCOCCCCCC6)C=O)O7))CCCC6

Functional groups:
COC1(C)CCC(=O)O1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CCC3CCCCC13C2

Scaffold Graph/Node level:
OC1OC2CCC3CCCCC31C2

Scaffold Graph level:
CC1CC2CCC3CCCCC13C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Gamma butyrolactones

NP-Likeness score: 1.678

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Chemical structure download