B21C7-Benzo crown ether

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Basic information

CAS: 67950-78-1
Standard SMILES: c1ccc2c(c1)OCCOCCOCCOCCOCCOCCO2
InChIKey: DZWYQRMUCPSDQK-UHFFFAOYSA-N
Molecular formula: C18H28O7
Average molar mass: 356.4 g/mol
Monoisotopic mass: 356.18350323

Names & identifiers

Preferred name: B21C7-Benzo crown ether
IUPAC: 2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene

Names & synonyms

67950-78-1B21C7-BENZO CROWN ETHERDTXSID20878369RefChem:320585DTXCID001016418benzo-21-crown-7SCHEMBL7636964AKOS0023132302,3,5,6,8,9,11,12,14,15,17,18-dodecahydro-1,4,7,10,13,16,19-benzoheptaoxacyclohenicosine2,3,5,6,8,9,11,12,14,15,17,18-Dodecahydrobenzo[b][1,4,7,10,13,16,19]heptaoxacyclohenicosineST507595261,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19-nonadecahydrobenzo[a][21]annul ene

Database identifiers

CAS: 67950-78-1
PubChem CID: 4861352
DTXSID: DTXSID20878369
Nikkaji: J1.149.015H

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 64.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 0
Heavy atoms: 25
Formal charge: 0
Complexity: 275

Experimental & physicochemical properties

LogP0.57

Related reactions

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Compound notes

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