Summary

IMPPAT Phytochemical identifier: IMPHY016189

Phytochemical name: 1,4,7,10,13,16,19-Heptaoxa-2-cycloheneicosanone

Synonymous chemical names:
1,4,7,10,13,16, 19-heptaoxa-2-cycloheeicosane, 1,4,7,10,13,16, 19-heptaoxa-2-cycloheneicosane

External chemical identifiers:
CID:542235

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Chemical structure information

SMILES:
O=C1OCCOCCOCCOCCOCCOCCOC1

InChI:
InChI=1S/C14H26O8/c15-14-13-21-10-9-19-6-5-17-2-1-16-3-4-18-7-8-20-11-12-22-14/h1-13H2

InChIKey:
DGVHGZVCNAAERG-UHFFFAOYSA-N

DeepSMILES:
O=COCCOCCOCCOCCOCCOCCOC%21

Functional groups:
COC, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1COCCOCCOCCOCCOCCOCCO1

Scaffold Graph/Node level:
OC1COCCOCCOCCOCCOCCOCCO1

Scaffold Graph level:
CC1CCCCCCCCCCCCCCCCCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Macrolides and analogues

NP-Likeness score: -0.103

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Chemical structure download