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

C26H28O6 — CID 139077426

IUPAC3,10,13,16,19,26-hexaoxatetracyclo[26.2.2.04,9.020,25]dotriaconta-1(31),4,6,8,20,22,24,28(32),29-nonaene
SMILESc1ccc2c(c1)OCCOCCOCCOc1ccccc1OCc1ccc(cc1)CO2
InChIInChI=1S/C26H28O6/c1-3-7-25-23(5-1)29-17-15-27-13-14-28-16-18-30-24-6-2-4-8-26(24)32-20-22-11-9-21(10-12-22)19-31-25/h1-12H,13-20H2
InChIKeyAXRCCJJXPWZKPO-UHFFFAOYSA-N
MW436.50 g/mol
LogP4.65
Rot. Bonds

About 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

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 (PubChem CID 139077426) has the molecular formula C26H28O6 and a molecular weight of 436.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,10,13,16,19,26-hexaoxatetracyclo[26.2.2.04,9.020,25]dotriaconta-1(31),4,6,8,20,22,24,28(32),29-nonaene
PubChem CID139077426
Molecular FormulaC26H28O6
Molecular Weight436.50 g/mol
Exact Mass436.19
IUPAC Name3,10,13,16,19,26-hexaoxatetracyclo[26.2.2.04,9.020,25]dotriaconta-1(31),4,6,8,20,22,24,28(32),29-nonaene
SMILESc1ccc2c(c1)OCCOCCOCCOc1ccccc1OCc1ccc(cc1)CO2
InChIInChI=1S/C26H28O6/c1-3-7-25-23(5-1)29-17-15-27-13-14-28-16-18-30-24-6-2-4-8-26(24)32-20-22-11-9-21(10-12-22)19-31-25/h1-12H,13-20H2
InChIKeyAXRCCJJXPWZKPO-UHFFFAOYSA-N
XLogP4.65
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-triene
CID 13401373
2,5,8,11,14,18-hexaoxabicyclo[17.4.0]tricosa-1(23),19,21-triene
CID 22411101
3,10,13,21,24,31-hexaoxa-38-azapentacyclo[31.2.2.115,19.04,9.025,30]octatriaconta-1(36),4,6,8,15(38),16,18,25,27,29,33(37),34-dodecaene-14,20-dione
CID 102050725
(6Z)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),6,18,20-tetraene
CID 163774799
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCc1ccc(cc1)CO2.
What is the InChIKey of 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?
The InChIKey is AXRCCJJXPWZKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O6/c1-3-7-25-23(5-1)29-17-15-27-13-14-28-16-18-30-24-6-2-4-8-26(24)32-20-22-11-9-21(10-12-22)19-31-25/h1-12H,13-20H2.
What are the key properties of 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?
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 has a molecular weight of 436.50 g/mol, XLogP of 4.65, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139077426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).