6-[4-[6-chloro-3-(2-ethylhexoxymethyl)-3-(2-methylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]phenyl]-3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine

C56H89ClO8S2 — CID 167634594

IUPAC6-[4-[6-chloro-3-(2-ethylhexoxymethyl)-3-(2-methylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]phenyl]-3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCCCCC(C)COCC1(COCC(CC)CCCC)COc2c(Cl)sc(-c3ccc(-c4sc(C)c5c4OCC(COCC(CC)CCCC)(COCC(CC)CCCC)CO5)cc3)c2OC1
InChIInChI=1S/C56H89ClO8S2/c1-10-17-21-41(8)29-58-33-55(34-59-30-43(14-5)22-18-11-2)39-64-50-51(65-40-55)54(57)67-53(50)47-27-25-46(26-28-47)52-49-48(42(9)66-52)62-37-56(38-63-49,35-60-31-44(15-6)23-19-12-3)36-61-32-45(16-7)24-20-13-4/h25-28,41,43-45H,10-24,29-40H2,1-9H3
InChIKeyOHFRZNIBCXBOBO-UHFFFAOYSA-N
MW989.91 g/mol
LogP16.16
Rot. Bonds33

About 6-[4-[6-chloro-3-(2-ethylhexoxymethyl)-3-(2-methylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]phenyl]-3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine

6-[4-[6-chloro-3-(2-ethylhexoxymethyl)-3-(2-methylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]phenyl]-3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine (PubChem CID 167634594) has the molecular formula C56H89ClO8S2 and a molecular weight of 989.91 g/mol. Its IUPAC name is 6-[4-[6-chloro-3-(2-ethylhexoxymethyl)-3-(2-methylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]phenyl]-3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine.

Molecular Properties

Compound Name6-[4-[6-chloro-3-(2-ethylhexoxymethyl)-3-(2-methylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]phenyl]-3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
PubChem CID167634594
Molecular FormulaC56H89ClO8S2
Molecular Weight989.91 g/mol
Exact Mass988.57
IUPAC Name6-[4-[6-chloro-3-(2-ethylhexoxymethyl)-3-(2-methylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]phenyl]-3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCCCCC(C)COCC1(COCC(CC)CCCC)COc2c(Cl)sc(-c3ccc(-c4sc(C)c5c4OCC(COCC(CC)CCCC)(COCC(CC)CCCC)CO5)cc3)c2OC1
InChIInChI=1S/C56H89ClO8S2/c1-10-17-21-41(8)29-58-33-55(34-59-30-43(14-5)22-18-11-2)39-64-50-51(65-40-55)54(57)67-53(50)47-27-25-46(26-28-47)52-49-48(42(9)66-52)62-37-56(38-63-49,35-60-31-44(15-6)23-19-12-3)36-61-32-45(16-7)24-20-13-4/h25-28,41,43-45H,10-24,29-40H2,1-9H3
InChIKeyOHFRZNIBCXBOBO-UHFFFAOYSA-N
XLogP16.16
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.91
LogP ≤ 516.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 6-[4-[6-chloro-3-(2-ethylhexoxymethyl)-3-(2-methylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]phenyl]-3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine with MolForge

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Related Compounds

6-(5-chloro-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 166505307
3,3-bis(2-hexyldecoxymethyl)-8-methyl-6-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 171579208
3,3-bis(2-ethylhexoxymethyl)-6-(4-hexyl-5-methylthiophen-2-yl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine;3-hexyl-2,5-dimethylthiophene
CID 163498822
3-(chloromethyl)-3-(2-ethylhexoxymethyl)oxetane
CID 139998932
[5-tert-butyl-7-[6-tert-butyl-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl]methyl 2-ethylhexanoate
CID 166943012
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
3-(2-ethylhexoxymethyl)heptane;titanium
CID 87161815
3-[2-(2-methylhexoxy)ethoxymethyl]octane
CID 171470353
[1-(2-ethylhexoxymethyl)cyclohexyl]methanesulfonyl chloride
CID 65007085
3-(2,2-dimethylpentoxymethyl)heptane
CID 137419140
ethane;3-(2-ethylhexoxy)-2-methylpropan-1-ol
CID 170602401
4,4-bis(2-ethylhexoxymethyl)-6,7-dioxa-3-thiabicyclo[3.2.0]hept-1-ene
CID 175848595

Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-chloro-3-(2-ethylhexoxymethyl)-3-(2-methylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]phenyl]-3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The IUPAC name of 6-[4-[6-chloro-3-(2-ethylhexoxymethyl)-3-(2-methylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]phenyl]-3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine (CID 167634594) is 6-[4-[6-chloro-3-(2-ethylhexoxymethyl)-3-(2-methylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]phenyl]-3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine.
What is the SMILES notation for 6-[4-[6-chloro-3-(2-ethylhexoxymethyl)-3-(2-methylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]phenyl]-3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The canonical SMILES for 6-[4-[6-chloro-3-(2-ethylhexoxymethyl)-3-(2-methylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]phenyl]-3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine is CCCCC(C)COCC1(COCC(CC)CCCC)COc2c(Cl)sc(-c3ccc(-c4sc(C)c5c4OCC(COCC(CC)CCCC)(COCC(CC)CCCC)CO5)cc3)c2OC1.
What is the InChIKey of 6-[4-[6-chloro-3-(2-ethylhexoxymethyl)-3-(2-methylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]phenyl]-3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The InChIKey is OHFRZNIBCXBOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H89ClO8S2/c1-10-17-21-41(8)29-58-33-55(34-59-30-43(14-5)22-18-11-2)39-64-50-51(65-40-55)54(57)67-53(50)47-27-25-46(26-28-47)52-49-48(42(9)66-52)62-37-56(38-63-49,35-60-31-44(15-6)23-19-12-3)36-61-32-45(16-7)24-20-13-4/h25-28,41,43-45H,10-24,29-40H2,1-9H3.
What are the key properties of 6-[4-[6-chloro-3-(2-ethylhexoxymethyl)-3-(2-methylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]phenyl]-3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
6-[4-[6-chloro-3-(2-ethylhexoxymethyl)-3-(2-methylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]phenyl]-3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine has a molecular weight of 989.91 g/mol, XLogP of 16.16, 33 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[6-chloro-3-(2-ethylhexoxymethyl)-3-(2-methylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]phenyl]-3,3-bis(2-ethylhexoxymethyl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine is sourced from PubChem (CID 167634594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).