[5,6-dimethoxy-5,6-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate

C24H32O10S2 — CID 3623571

About [5,6-dimethoxy-5,6-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate

[5,6-dimethoxy-5,6-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 3623571) has the molecular formula C24H32O10S2 and a molecular weight of 544.64 g/mol. Its IUPAC name is [5,6-dimethoxy-5,6-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [5,6-dimethoxy-5,6-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
• PubChem CID: 3623571
• Molecular Formula: C24H32O10S2
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.14
• IUPAC Name: [5,6-dimethoxy-5,6-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
• SMILES: COC1(C)OC(COS(=O)(=O)c2ccc(C)cc2)C(COS(=O)(=O)c2ccc(C)cc2)OC1(C)OC
• InChI: InChI=1S/C24H32O10S2/c1-17-7-11-19(12-8-17)35(25,26)31-15-21-22(34-24(4,30-6)23(3,29-5)33-21)16-32-36(27,28)20-13-9-18(2)10-14-20/h7-14,21-22H,15-16H2,1-6H3
• InChIKey: CIZLVXBAALAMNQ-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.64
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5,6-dimethoxy-5,6-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate?

The IUPAC name of [5,6-dimethoxy-5,6-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate (CID 3623571) is [5,6-dimethoxy-5,6-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate.

What is the SMILES notation for [5,6-dimethoxy-5,6-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate?

The canonical SMILES for [5,6-dimethoxy-5,6-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate is COC1(C)OC(COS(=O)(=O)c2ccc(C)cc2)C(COS(=O)(=O)c2ccc(C)cc2)OC1(C)OC.

What is the InChIKey of [5,6-dimethoxy-5,6-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate?

The InChIKey is CIZLVXBAALAMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O10S2/c1-17-7-11-19(12-8-17)35(25,26)31-15-21-22(34-24(4,30-6)23(3,29-5)33-21)16-32-36(27,28)20-13-9-18(2)10-14-20/h7-14,21-22H,15-16H2,1-6H3.

What are the key properties of [5,6-dimethoxy-5,6-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate?

[5,6-dimethoxy-5,6-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 544.64 g/mol, XLogP of 2.92, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5,6-dimethoxy-5,6-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 3623571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).