5-[37-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15(38),16,18(37),32(36),33-hexaen-16-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

C40H48O14S2 — CID 101083547

IUPAC5-[37-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15(38),16,18(37),32(36),33-hexaen-16-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESc1cc2ccc1OCCOCCOCCOCCOc1cc(-c3scc4c3OCCO4)c(cc1-c1scc3c1OCCO3)OCCOCCOCCOCCO2
InChIInChI=1S/C40H48O14S2/c1-2-30-4-3-29(1)47-17-13-43-9-5-41-7-11-45-15-19-49-33-25-32(40-38-36(28-56-40)52-22-24-54-38)34(26-31(33)39-37-35(27-55-39)51-21-23-53-37)50-20-16-46-12-8-42-6-10-44-14-18-48-30/h1-4,25-28H,5-24H2
InChIKeyYYSKLVZDJDKWDB-UHFFFAOYSA-N
MW816.94 g/mol
LogP6.01
Rot. Bonds2

About 5-[37-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15(38),16,18(37),32(36),33-hexaen-16-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

5-[37-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15(38),16,18(37),32(36),33-hexaen-16-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 101083547) has the molecular formula C40H48O14S2 and a molecular weight of 816.94 g/mol. Its IUPAC name is 5-[37-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15(38),16,18(37),32(36),33-hexaen-16-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name5-[37-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15(38),16,18(37),32(36),33-hexaen-16-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID101083547
Molecular FormulaC40H48O14S2
Molecular Weight816.94 g/mol
Exact Mass816.25
IUPAC Name5-[37-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15(38),16,18(37),32(36),33-hexaen-16-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESc1cc2ccc1OCCOCCOCCOCCOc1cc(-c3scc4c3OCCO4)c(cc1-c1scc3c1OCCO3)OCCOCCOCCOCCO2
InChIInChI=1S/C40H48O14S2/c1-2-30-4-3-29(1)47-17-13-43-9-5-41-7-11-45-15-19-49-33-25-32(40-38-36(28-56-40)52-22-24-54-38)34(26-31(33)39-37-35(27-55-39)51-21-23-53-37)50-20-16-46-12-8-42-6-10-44-14-18-48-30/h1-4,25-28H,5-24H2
InChIKeyYYSKLVZDJDKWDB-UHFFFAOYSA-N
XLogP6.01
TPSA129.22 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.94
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 5-[37-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15(38),16,18(37),32(36),33-hexaen-16-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine 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

2,5,8,11,16,19,22,25-octaoxatricyclo[24.2.2.212,15]dotriaconta-1(29),12,14,26(30),27,31-hexaene
CID 101463672
ethane;5-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 143921758
4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-bis[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]aniline
CID 59696867
4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)spiro[benzimidazole-2,1'-cyclooctane]
CID 132566524
2,4,7-tris(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1H-benzimidazole
CID 102263991
3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene
CID 24751400
4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-thiophen-2-yl-2,1,3-benzothiadiazole
CID 102262732
5-[5-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-4,8-dimethylnaphthalen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 18710400
5-[7'-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-2'-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 122374442
2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene
CID 542566
4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]aniline
CID 67470058
6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 171060555

Frequently Asked Questions

What is the IUPAC name of 5-[37-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15(38),16,18(37),32(36),33-hexaen-16-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 5-[37-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15(38),16,18(37),32(36),33-hexaen-16-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 101083547) is 5-[37-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15(38),16,18(37),32(36),33-hexaen-16-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 5-[37-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15(38),16,18(37),32(36),33-hexaen-16-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 5-[37-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15(38),16,18(37),32(36),33-hexaen-16-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is c1cc2ccc1OCCOCCOCCOCCOc1cc(-c3scc4c3OCCO4)c(cc1-c1scc3c1OCCO3)OCCOCCOCCOCCO2.
What is the InChIKey of 5-[37-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15(38),16,18(37),32(36),33-hexaen-16-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is YYSKLVZDJDKWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48O14S2/c1-2-30-4-3-29(1)47-17-13-43-9-5-41-7-11-45-15-19-49-33-25-32(40-38-36(28-56-40)52-22-24-54-38)34(26-31(33)39-37-35(27-55-39)51-21-23-53-37)50-20-16-46-12-8-42-6-10-44-14-18-48-30/h1-4,25-28H,5-24H2.
What are the key properties of 5-[37-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15(38),16,18(37),32(36),33-hexaen-16-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
5-[37-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15(38),16,18(37),32(36),33-hexaen-16-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 816.94 g/mol, XLogP of 6.01, 2 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[37-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15(38),16,18(37),32(36),33-hexaen-16-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 101083547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).