2-iodonia-8,20-dioxatetracyclo[19.3.1.13,7.04,24]hexacosa-1(24),3,5,7(26),21(25),22-hexaene

C23H28IO2+ — CID 101233206

IUPAC2-iodonia-8,20-dioxatetracyclo[19.3.1.13,7.04,24]hexacosa-1(24),3,5,7(26),21(25),22-hexaene
SMILESc1cc2c3cc1OCCCCCCCCCCCOc1ccc-2c(c1)[I+]3
InChIInChI=1S/C23H28IO2/c1-2-4-6-8-14-25-18-10-12-20-21-13-11-19(26-15-9-7-5-3-1)17-23(21)24-22(20)16-18/h10-13,16-17H,1-9,14-15H2/q+1
InChIKeyHMKRXYKGYMZRMY-UHFFFAOYSA-N
MW463.38 g/mol
LogP3.08
Rot. Bonds

About 2-iodonia-8,20-dioxatetracyclo[19.3.1.13,7.04,24]hexacosa-1(24),3,5,7(26),21(25),22-hexaene

2-iodonia-8,20-dioxatetracyclo[19.3.1.13,7.04,24]hexacosa-1(24),3,5,7(26),21(25),22-hexaene (PubChem CID 101233206) has the molecular formula C23H28IO2+ and a molecular weight of 463.38 g/mol. Its IUPAC name is 2-iodonia-8,20-dioxatetracyclo[19.3.1.13,7.04,24]hexacosa-1(24),3,5,7(26),21(25),22-hexaene.

Molecular Properties

Compound Name2-iodonia-8,20-dioxatetracyclo[19.3.1.13,7.04,24]hexacosa-1(24),3,5,7(26),21(25),22-hexaene
PubChem CID101233206
Molecular FormulaC23H28IO2+
Molecular Weight463.38 g/mol
Exact Mass463.11
IUPAC Name2-iodonia-8,20-dioxatetracyclo[19.3.1.13,7.04,24]hexacosa-1(24),3,5,7(26),21(25),22-hexaene
SMILESc1cc2c3cc1OCCCCCCCCCCCOc1ccc-2c(c1)[I+]3
InChIInChI=1S/C23H28IO2/c1-2-4-6-8-14-25-18-10-12-20-21-13-11-19(26-15-9-7-5-3-1)17-23(21)24-22(20)16-18/h10-13,16-17H,1-9,14-15H2/q+1
InChIKeyHMKRXYKGYMZRMY-UHFFFAOYSA-N
XLogP3.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5,8,14,21-pentaoxatricyclo[20.3.1.19,13]heptacosa-1(25),9,11,13(27),22(26),23-hexaene
CID 122228392
7,12-dioxatetracyclo[16.2.2.12,6.113,17]tetracosa-1(21),2(24),3,5,13,15,17(23),18(22),19-nonaene
CID 132500780
7,13-dioxatetracyclo[17.2.2.12,6.114,18]pentacosa-2(25),3,5,14,16,18(24),20-heptaene-1,19-diol
CID 132500777
(1Z)-9,13,18,22-tetraoxapentacyclo[21.5.2.25,8.02,6.026,29]dotriaconta-1,5,7,23(30),24,26(29),31-heptaene-14,17-dione
CID 71695613
(1Z)-13,16,19,22,25,28-hexaoxaheptacyclo[27.9.2.29,12.02,10.03,8.032,39.033,38]dotetraconta-1,3,5,7,9,11,29(40),30,32(39),33,35,37,41-tridecaene
CID 14120300
(2Z)-17,22-dioxanonacyclo[21.11.1.14,16.02,32.03,7.05,14.06,11.025,34.028,33]hexatriaconta-1(34),2,4,6(11),7,9,12,14,16(36),23(35),24,26,28(33),29,31-pentadecaene
CID 11798271
3,11-dioxabicyclo[11.4.0]heptadeca-1(17),13,15-triene-2,12-dione
CID 102529625
2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
CID 13197605
6-(2,11-dioxabicyclo[10.2.2]hexadeca-1(14),12,15-trien-13-yl)benzo[d][1,3,2]benzodioxaphosphepine
CID 132531107
iodocopper;6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene
CID 11988469
22,27-dimethyl-4,15-dioxa-22,27-dithioniatetracyclo[16.7.3.13,24.116,20]triaconta-1,3(29),16(30),17,19,24-hexaene
CID 134926060
6,9,14,21-tetraoxa-35,38-diazaheptacyclo[24.8.4.22,5.210,13.222,25.029,37.032,36]tetratetraconta-1(35),2(44),3,5(43),10,12,22(40),23,25(39),26(38),27,29(37),30,32(36),33,41-hexadecaene
CID 164740707

Frequently Asked Questions

What is the IUPAC name of 2-iodonia-8,20-dioxatetracyclo[19.3.1.13,7.04,24]hexacosa-1(24),3,5,7(26),21(25),22-hexaene?
The IUPAC name of 2-iodonia-8,20-dioxatetracyclo[19.3.1.13,7.04,24]hexacosa-1(24),3,5,7(26),21(25),22-hexaene (CID 101233206) is 2-iodonia-8,20-dioxatetracyclo[19.3.1.13,7.04,24]hexacosa-1(24),3,5,7(26),21(25),22-hexaene.
What is the SMILES notation for 2-iodonia-8,20-dioxatetracyclo[19.3.1.13,7.04,24]hexacosa-1(24),3,5,7(26),21(25),22-hexaene?
The canonical SMILES for 2-iodonia-8,20-dioxatetracyclo[19.3.1.13,7.04,24]hexacosa-1(24),3,5,7(26),21(25),22-hexaene is c1cc2c3cc1OCCCCCCCCCCCOc1ccc-2c(c1)[I+]3.
What is the InChIKey of 2-iodonia-8,20-dioxatetracyclo[19.3.1.13,7.04,24]hexacosa-1(24),3,5,7(26),21(25),22-hexaene?
The InChIKey is HMKRXYKGYMZRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28IO2/c1-2-4-6-8-14-25-18-10-12-20-21-13-11-19(26-15-9-7-5-3-1)17-23(21)24-22(20)16-18/h10-13,16-17H,1-9,14-15H2/q+1.
What are the key properties of 2-iodonia-8,20-dioxatetracyclo[19.3.1.13,7.04,24]hexacosa-1(24),3,5,7(26),21(25),22-hexaene?
2-iodonia-8,20-dioxatetracyclo[19.3.1.13,7.04,24]hexacosa-1(24),3,5,7(26),21(25),22-hexaene has a molecular weight of 463.38 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodonia-8,20-dioxatetracyclo[19.3.1.13,7.04,24]hexacosa-1(24),3,5,7(26),21(25),22-hexaene is sourced from PubChem (CID 101233206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).