2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-triene

C13H18O4 — CID 13401373

IUPAC2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-triene
SMILESc1ccc2c(c1)OCCOCCCOCCO2
InChIInChI=1S/C13H18O4/c1-2-5-13-12(4-1)16-10-8-14-6-3-7-15-9-11-17-13/h1-2,4-5H,3,6-11H2
InChIKeyUZINTXLDYLUUJS-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.88
Rot. Bonds

About 2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-triene

2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-triene (PubChem CID 13401373) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-triene.

Molecular Properties

Compound Name2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-triene
PubChem CID13401373
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-triene
SMILESc1ccc2c(c1)OCCOCCCOCCO2
InChIInChI=1S/C13H18O4/c1-2-5-13-12(4-1)16-10-8-14-6-3-7-15-9-11-17-13/h1-2,4-5H,3,6-11H2
InChIKeyUZINTXLDYLUUJS-UHFFFAOYSA-N
XLogP1.88
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,5,8,11,14,18-hexaoxabicyclo[17.4.0]tricosa-1(23),19,21-triene
CID 22411101
2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
CID 18784255
2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
CID 585925
2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 161330562
2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene
CID 585932
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 139075381
molecular iodine;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 139040495
2,9,16,19,22,25,28,31-octaoxatetracyclo[30.4.0.03,8.010,15]hexatriaconta-1(36),3,5,7,10,12,14,32,34-nonaene
CID 19391907
2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene
CID 3486729
(6Z)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),6,18,20-tetraene
CID 163774799
3,10,13,16,19,26-hexaoxatetracyclo[26.2.2.04,9.020,25]dotriaconta-1(31),4,6,8,20,22,24,28(32),29-nonaene
CID 139077426
3,6,9,16,19,22,36,39,42,45,48-undecaoxaoctacyclo[32.25.1.124,50.02,56.010,15.023,28.030,35.049,54]henhexaconta-1(59),2(56),10,12,14,23,25,27,30,32,34,49(54),50,52,57-pentadecaene
CID 132552412

Frequently Asked Questions

What is the IUPAC name of 2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-triene?
The IUPAC name of 2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-triene (CID 13401373) is 2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-triene.
What is the SMILES notation for 2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-triene?
The canonical SMILES for 2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-triene is c1ccc2c(c1)OCCOCCCOCCO2.
What is the InChIKey of 2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-triene?
The InChIKey is UZINTXLDYLUUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-2-5-13-12(4-1)16-10-8-14-6-3-7-15-9-11-17-13/h1-2,4-5H,3,6-11H2.
What are the key properties of 2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-triene?
2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-triene has a molecular weight of 238.28 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-triene is sourced from PubChem (CID 13401373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).