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

C23H30Br2O8S2 — CID 70834931

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

6-bromo-8-[[6-bromo-3,3-bis(methoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]methyl]-3,3-bis(methoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine (PubChem CID 70834931) has the molecular formula C23H30Br2O8S2 and a molecular weight of 658.43 g/mol. Its IUPAC name is 6-bromo-8-[[6-bromo-3,3-bis(methoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]methyl]-3,3-bis(methoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine.

Molecular Properties

• Compound Name: 6-bromo-8-[[6-bromo-3,3-bis(methoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]methyl]-3,3-bis(methoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
• PubChem CID: 70834931
• Molecular Formula: C23H30Br2O8S2
• Molecular Weight: 658.43 g/mol
• Exact Mass: 655.97
• IUPAC Name: 6-bromo-8-[[6-bromo-3,3-bis(methoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]methyl]-3,3-bis(methoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
• SMILES: COCC1(COC)COc2c(Br)sc(Cc3sc(Br)c4c3OCC(COC)(COC)CO4)c2OC1
• InChI: InChI=1S/C23H30Br2O8S2/c1-26-6-22(7-27-2)10-30-16-14(34-20(24)18(16)32-12-22)5-15-17-19(21(25)35-15)33-13-23(8-28-3,9-29-4)11-31-17/h5-13H2,1-4H3
• InChIKey: FBXBKEOGCPIJDV-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 73.84 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.43
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-[[6-bromo-3,3-bis(methoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]methyl]-3,3-bis(methoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?

The IUPAC name of 6-bromo-8-[[6-bromo-3,3-bis(methoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]methyl]-3,3-bis(methoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine (CID 70834931) is 6-bromo-8-[[6-bromo-3,3-bis(methoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]methyl]-3,3-bis(methoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine.

What is the SMILES notation for 6-bromo-8-[[6-bromo-3,3-bis(methoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]methyl]-3,3-bis(methoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?

The canonical SMILES for 6-bromo-8-[[6-bromo-3,3-bis(methoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]methyl]-3,3-bis(methoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine is COCC1(COC)COc2c(Br)sc(Cc3sc(Br)c4c3OCC(COC)(COC)CO4)c2OC1.

What is the InChIKey of 6-bromo-8-[[6-bromo-3,3-bis(methoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]methyl]-3,3-bis(methoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?

The InChIKey is FBXBKEOGCPIJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Br2O8S2/c1-26-6-22(7-27-2)10-30-16-14(34-20(24)18(16)32-12-22)5-15-17-19(21(25)35-15)33-13-23(8-28-3,9-29-4)11-31-17/h5-13H2,1-4H3.

What are the key properties of 6-bromo-8-[[6-bromo-3,3-bis(methoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]methyl]-3,3-bis(methoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?

6-bromo-8-[[6-bromo-3,3-bis(methoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]methyl]-3,3-bis(methoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine has a molecular weight of 658.43 g/mol, XLogP of 5.03, 10 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(methoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]methyl]-3,3-bis(methoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine is sourced from PubChem (CID 70834931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).