6-bromo-8-[6-bromo-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine

C50H84Br2O8S2 — CID 132528082

IUPAC6-bromo-8-[6-bromo-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCCCCC(CC)COCC1(COCC(CC)CCCC)COc2c(Br)sc(-c3sc(Br)c4c3OCC(COCC(CC)CCCC)(COCC(CC)CCCC)CO4)c2OC1
InChIInChI=1S/C50H84Br2O8S2/c1-9-17-21-37(13-5)25-53-29-49(30-54-26-38(14-6)22-18-10-2)33-57-41-43(59-35-49)47(51)61-45(41)46-42-44(48(52)62-46)60-36-50(34-58-42,31-55-27-39(15-7)23-19-11-3)32-56-28-40(16-8)24-20-12-4/h37-40H,9-36H2,1-8H3
InChIKeyOHJGILXXTGYERE-UHFFFAOYSA-N
MW1037.16 g/mol
LogP15.45
Rot. Bonds33

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

6-bromo-8-[6-bromo-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine (PubChem CID 132528082) has the molecular formula C50H84Br2O8S2 and a molecular weight of 1037.16 g/mol. Its IUPAC name is 6-bromo-8-[6-bromo-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine.

Molecular Properties

Compound Name6-bromo-8-[6-bromo-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
PubChem CID132528082
Molecular FormulaC50H84Br2O8S2
Molecular Weight1037.16 g/mol
Exact Mass1034.40
IUPAC Name6-bromo-8-[6-bromo-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCCCCC(CC)COCC1(COCC(CC)CCCC)COc2c(Br)sc(-c3sc(Br)c4c3OCC(COCC(CC)CCCC)(COCC(CC)CCCC)CO4)c2OC1
InChIInChI=1S/C50H84Br2O8S2/c1-9-17-21-37(13-5)25-53-29-49(30-54-26-38(14-6)22-18-10-2)33-57-41-43(59-35-49)47(51)61-45(41)46-42-44(48(52)62-46)60-36-50(34-58-42,31-55-27-39(15-7)23-19-11-3)32-56-28-40(16-8)24-20-12-4/h37-40H,9-36H2,1-8H3
InChIKeyOHJGILXXTGYERE-UHFFFAOYSA-N
XLogP15.45
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.16
LogP ≤ 515.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-[6-bromo-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The IUPAC name of 6-bromo-8-[6-bromo-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine (CID 132528082) is 6-bromo-8-[6-bromo-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine.
What is the SMILES notation for 6-bromo-8-[6-bromo-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The canonical SMILES for 6-bromo-8-[6-bromo-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine is CCCCC(CC)COCC1(COCC(CC)CCCC)COc2c(Br)sc(-c3sc(Br)c4c3OCC(COCC(CC)CCCC)(COCC(CC)CCCC)CO4)c2OC1.
What is the InChIKey of 6-bromo-8-[6-bromo-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The InChIKey is OHJGILXXTGYERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H84Br2O8S2/c1-9-17-21-37(13-5)25-53-29-49(30-54-26-38(14-6)22-18-10-2)33-57-41-43(59-35-49)47(51)61-45(41)46-42-44(48(52)62-46)60-36-50(34-58-42,31-55-27-39(15-7)23-19-11-3)32-56-28-40(16-8)24-20-12-4/h37-40H,9-36H2,1-8H3.
What are the key properties of 6-bromo-8-[6-bromo-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
6-bromo-8-[6-bromo-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine has a molecular weight of 1037.16 g/mol, XLogP of 15.45, 33 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-[6-bromo-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine is sourced from PubChem (CID 132528082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).