2,5,16,19-tetraoxa-13,22-dithiatricyclo[22.4.0.06,11]octacosa-1(28),6,8,10,24,26-hexaene

C22H28O4S2 — CID 101109134

IUPAC2,5,16,19-tetraoxa-13,22-dithiatricyclo[22.4.0.06,11]octacosa-1(28),6,8,10,24,26-hexaene
SMILESc1ccc2c(c1)CSCCOCCOCCSCc1ccccc1OCCO2
InChIInChI=1S/C22H28O4S2/c1-3-7-21-19(5-1)17-27-15-13-23-9-10-24-14-16-28-18-20-6-2-4-8-22(20)26-12-11-25-21/h1-8H,9-18H2
InChIKeyLWFUAKKIHZPWJF-UHFFFAOYSA-N
MW420.60 g/mol
LogP4.66
Rot. Bonds

About 2,5,16,19-tetraoxa-13,22-dithiatricyclo[22.4.0.06,11]octacosa-1(28),6,8,10,24,26-hexaene

2,5,16,19-tetraoxa-13,22-dithiatricyclo[22.4.0.06,11]octacosa-1(28),6,8,10,24,26-hexaene (PubChem CID 101109134) has the molecular formula C22H28O4S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 2,5,16,19-tetraoxa-13,22-dithiatricyclo[22.4.0.06,11]octacosa-1(28),6,8,10,24,26-hexaene.

Molecular Properties

Compound Name2,5,16,19-tetraoxa-13,22-dithiatricyclo[22.4.0.06,11]octacosa-1(28),6,8,10,24,26-hexaene
PubChem CID101109134
Molecular FormulaC22H28O4S2
Molecular Weight420.60 g/mol
Exact Mass420.14
IUPAC Name2,5,16,19-tetraoxa-13,22-dithiatricyclo[22.4.0.06,11]octacosa-1(28),6,8,10,24,26-hexaene
SMILESc1ccc2c(c1)CSCCOCCOCCSCc1ccccc1OCCO2
InChIInChI=1S/C22H28O4S2/c1-3-7-21-19(5-1)17-27-15-13-23-9-10-24-14-16-28-18-20-6-2-4-8-22(20)26-12-11-25-21/h1-8H,9-18H2
InChIKeyLWFUAKKIHZPWJF-UHFFFAOYSA-N
XLogP4.66
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,5,16,19-tetraoxa-13,22-dithiatricyclo[22.4.0.06,11]octacosa-1(28),6,8,10,24,26-hexaene 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
21,27,33-trioxa-3,6,9,24,30-pentathiapentacyclo[32.8.0.011,20.013,18.036,41]dotetraconta-1(42),11,13,15,17,19,34,36,38,40-decaene
CID 86244975
2,5,18,21-tetraoxa-8,15-dithiatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 132837663
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
9,12-dioxatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene
CID 20671322
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
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

Frequently Asked Questions

What is the IUPAC name of 2,5,16,19-tetraoxa-13,22-dithiatricyclo[22.4.0.06,11]octacosa-1(28),6,8,10,24,26-hexaene?
The IUPAC name of 2,5,16,19-tetraoxa-13,22-dithiatricyclo[22.4.0.06,11]octacosa-1(28),6,8,10,24,26-hexaene (CID 101109134) is 2,5,16,19-tetraoxa-13,22-dithiatricyclo[22.4.0.06,11]octacosa-1(28),6,8,10,24,26-hexaene.
What is the SMILES notation for 2,5,16,19-tetraoxa-13,22-dithiatricyclo[22.4.0.06,11]octacosa-1(28),6,8,10,24,26-hexaene?
The canonical SMILES for 2,5,16,19-tetraoxa-13,22-dithiatricyclo[22.4.0.06,11]octacosa-1(28),6,8,10,24,26-hexaene is c1ccc2c(c1)CSCCOCCOCCSCc1ccccc1OCCO2.
What is the InChIKey of 2,5,16,19-tetraoxa-13,22-dithiatricyclo[22.4.0.06,11]octacosa-1(28),6,8,10,24,26-hexaene?
The InChIKey is LWFUAKKIHZPWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4S2/c1-3-7-21-19(5-1)17-27-15-13-23-9-10-24-14-16-28-18-20-6-2-4-8-22(20)26-12-11-25-21/h1-8H,9-18H2.
What are the key properties of 2,5,16,19-tetraoxa-13,22-dithiatricyclo[22.4.0.06,11]octacosa-1(28),6,8,10,24,26-hexaene?
2,5,16,19-tetraoxa-13,22-dithiatricyclo[22.4.0.06,11]octacosa-1(28),6,8,10,24,26-hexaene has a molecular weight of 420.60 g/mol, XLogP of 4.66, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,16,19-tetraoxa-13,22-dithiatricyclo[22.4.0.06,11]octacosa-1(28),6,8,10,24,26-hexaene is sourced from PubChem (CID 101109134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).