[6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methyl methanesulfonate

C22H22O9S4 — CID 164725139

About [6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methyl methanesulfonate

[6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methyl methanesulfonate (PubChem CID 164725139) has the molecular formula C22H22O9S4 and a molecular weight of 558.68 g/mol. Its IUPAC name is [6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: [6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methyl methanesulfonate
• PubChem CID: 164725139
• Molecular Formula: C22H22O9S4
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.01
• IUPAC Name: [6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methyl methanesulfonate
• SMILES: CC1(COS(C)(=O)=O)COc2c(-c3scc4c3OCCO4)sc(-c3scc4c3OCCO4)c2OC1
• InChI: InChI=1S/C22H22O9S4/c1-22(11-31-35(2,23)24)9-29-16-17(30-10-22)21(19-15-13(8-33-19)26-4-6-28-15)34-20(16)18-14-12(7-32-18)25-3-5-27-14/h7-8H,3-6,9-11H2,1-2H3
• InChIKey: LLVUPZSPHIRMTP-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 98.75 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methyl methanesulfonate?

The IUPAC name of [6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methyl methanesulfonate (CID 164725139) is [6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methyl methanesulfonate.

What is the SMILES notation for [6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methyl methanesulfonate?

The canonical SMILES for [6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methyl methanesulfonate is CC1(COS(C)(=O)=O)COc2c(-c3scc4c3OCCO4)sc(-c3scc4c3OCCO4)c2OC1.

What is the InChIKey of [6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methyl methanesulfonate?

The InChIKey is LLVUPZSPHIRMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O9S4/c1-22(11-31-35(2,23)24)9-29-16-17(30-10-22)21(19-15-13(8-33-19)26-4-6-28-15)34-20(16)18-14-12(7-32-18)25-3-5-27-14/h7-8H,3-6,9-11H2,1-2H3.

What are the key properties of [6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methyl methanesulfonate?

[6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methyl methanesulfonate has a molecular weight of 558.68 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methyl methanesulfonate is sourced from PubChem (CID 164725139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).