6-[4-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,5-didodecoxyphenyl]-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine

C48H74O6S2 — CID 101425786

IUPAC6-[4-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,5-didodecoxyphenyl]-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCCCCCCCCCCCCOc1cc(-c2scc3c2OCC(C)(C)CO3)c(OCCCCCCCCCCCC)cc1-c1scc2c1OCC(C)(C)CO2
InChIInChI=1S/C48H74O6S2/c1-7-9-11-13-15-17-19-21-23-25-27-49-39-29-38(46-44-42(32-56-46)52-34-48(5,6)36-54-44)40(50-28-26-24-22-20-18-16-14-12-10-8-2)30-37(39)45-43-41(31-55-45)51-33-47(3,4)35-53-43/h29-32H,7-28,33-36H2,1-6H3
InChIKeyHNJHQGWASHNZKL-UHFFFAOYSA-N
MW811.25 g/mol
LogP15.34
Rot. Bonds26

About 6-[4-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,5-didodecoxyphenyl]-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine

6-[4-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,5-didodecoxyphenyl]-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine (PubChem CID 101425786) has the molecular formula C48H74O6S2 and a molecular weight of 811.25 g/mol. Its IUPAC name is 6-[4-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,5-didodecoxyphenyl]-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine.

Molecular Properties

Compound Name6-[4-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,5-didodecoxyphenyl]-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
PubChem CID101425786
Molecular FormulaC48H74O6S2
Molecular Weight811.25 g/mol
Exact Mass810.49
IUPAC Name6-[4-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,5-didodecoxyphenyl]-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCCCCCCCCCCCCOc1cc(-c2scc3c2OCC(C)(C)CO3)c(OCCCCCCCCCCCC)cc1-c1scc2c1OCC(C)(C)CO2
InChIInChI=1S/C48H74O6S2/c1-7-9-11-13-15-17-19-21-23-25-27-49-39-29-38(46-44-42(32-56-46)52-34-48(5,6)36-54-44)40(50-28-26-24-22-20-18-16-14-12-10-8-2)30-37(39)45-43-41(31-55-45)51-33-47(3,4)35-53-43/h29-32H,7-28,33-36H2,1-6H3
InChIKeyHNJHQGWASHNZKL-UHFFFAOYSA-N
XLogP15.34
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.25
LogP ≤ 515.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[4-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,5-didodecoxyphenyl]-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine with MolForge

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Related Compounds

2-(3,4-didodecoxyphenyl)-5,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-(3,4-dimethylphenyl)quinoxaline
CID 118683578
2-[4-[(E)-2-[4-[(E)-2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]-5,5-dimethyl-1,3-dioxane
CID 101201553
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
1,4-bis[5-[3,3-bis(dodecoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]thiophen-2-yl]-7-(2-octyldodecyl)pyrrolo[3,4-g]phthalazine-6,8-dione
CID 102531579
2-(5-fluoro-2-octoxyphenyl)-2-methyloxirane
CID 86036899
6,7-dioctoxybenzo[f][2]benzothiole-4,9-dione
CID 141307534
6-nonoxy-1,3-benzodioxole-5-carbaldehyde
CID 63529679
3-hexoxy-2-[3-(3-hexoxythiophen-2-yl)azulen-1-yl]thiophene
CID 86064294
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
4,9,14,19,24,29,31,33,35,37,39,41-dodecaoctoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene
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CID 175595567

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,5-didodecoxyphenyl]-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The IUPAC name of 6-[4-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,5-didodecoxyphenyl]-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine (CID 101425786) is 6-[4-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,5-didodecoxyphenyl]-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine.
What is the SMILES notation for 6-[4-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,5-didodecoxyphenyl]-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The canonical SMILES for 6-[4-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,5-didodecoxyphenyl]-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine is CCCCCCCCCCCCOc1cc(-c2scc3c2OCC(C)(C)CO3)c(OCCCCCCCCCCCC)cc1-c1scc2c1OCC(C)(C)CO2.
What is the InChIKey of 6-[4-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,5-didodecoxyphenyl]-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The InChIKey is HNJHQGWASHNZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H74O6S2/c1-7-9-11-13-15-17-19-21-23-25-27-49-39-29-38(46-44-42(32-56-46)52-34-48(5,6)36-54-44)40(50-28-26-24-22-20-18-16-14-12-10-8-2)30-37(39)45-43-41(31-55-45)51-33-47(3,4)35-53-43/h29-32H,7-28,33-36H2,1-6H3.
What are the key properties of 6-[4-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,5-didodecoxyphenyl]-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
6-[4-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,5-didodecoxyphenyl]-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine has a molecular weight of 811.25 g/mol, XLogP of 15.34, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,5-didodecoxyphenyl]-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine is sourced from PubChem (CID 101425786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).