4-[(3-hydroxy-2-methylpropoxy)-[2-methyl-3-[(5-methyl-2-octyl-1,3,2-dioxasilinan-2-yl)oxy]propoxy]-(4-sulfanylbutyl)silyl]-2-methylbutan-1-ol

C29H62O7SSi2 — CID 87092972

About 4-[(3-hydroxy-2-methylpropoxy)-[2-methyl-3-[(5-methyl-2-octyl-1,3,2-dioxasilinan-2-yl)oxy]propoxy]-(4-sulfanylbutyl)silyl]-2-methylbutan-1-ol

4-[(3-hydroxy-2-methylpropoxy)-[2-methyl-3-[(5-methyl-2-octyl-1,3,2-dioxasilinan-2-yl)oxy]propoxy]-(4-sulfanylbutyl)silyl]-2-methylbutan-1-ol (PubChem CID 87092972) has the molecular formula C29H62O7SSi2 and a molecular weight of 611.05 g/mol. Its IUPAC name is 4-[(3-hydroxy-2-methylpropoxy)-[2-methyl-3-[(5-methyl-2-octyl-1,3,2-dioxasilinan-2-yl)oxy]propoxy]-(4-sulfanylbutyl)silyl]-2-methylbutan-1-ol.

Molecular Properties

• Compound Name: 4-[(3-hydroxy-2-methylpropoxy)-[2-methyl-3-[(5-methyl-2-octyl-1,3,2-dioxasilinan-2-yl)oxy]propoxy]-(4-sulfanylbutyl)silyl]-2-methylbutan-1-ol
• PubChem CID: 87092972
• Molecular Formula: C29H62O7SSi2
• Molecular Weight: 611.05 g/mol
• Exact Mass: 610.38
• IUPAC Name: 4-[(3-hydroxy-2-methylpropoxy)-[2-methyl-3-[(5-methyl-2-octyl-1,3,2-dioxasilinan-2-yl)oxy]propoxy]-(4-sulfanylbutyl)silyl]-2-methylbutan-1-ol
• SMILES: CCCCCCCC[Si]1(OCC(C)CO[Si](CCCCS)(CCC(C)CO)OCC(C)CO)OCC(C)CO1
• InChI: InChI=1S/C29H62O7SSi2/c1-6-7-8-9-10-12-17-39(35-24-29(5)25-36-39)34-23-28(4)22-33-38(16-13-11-15-37,18-14-26(2)19-30)32-21-27(3)20-31/h26-31,37H,6-25H2,1-5H3
• InChIKey: LRCZRAXFYSFYRD-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 86.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.05
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-2-methylpropoxy)-[2-methyl-3-[(5-methyl-2-octyl-1,3,2-dioxasilinan-2-yl)oxy]propoxy]-(4-sulfanylbutyl)silyl]-2-methylbutan-1-ol?

The IUPAC name of 4-[(3-hydroxy-2-methylpropoxy)-[2-methyl-3-[(5-methyl-2-octyl-1,3,2-dioxasilinan-2-yl)oxy]propoxy]-(4-sulfanylbutyl)silyl]-2-methylbutan-1-ol (CID 87092972) is 4-[(3-hydroxy-2-methylpropoxy)-[2-methyl-3-[(5-methyl-2-octyl-1,3,2-dioxasilinan-2-yl)oxy]propoxy]-(4-sulfanylbutyl)silyl]-2-methylbutan-1-ol.

What is the SMILES notation for 4-[(3-hydroxy-2-methylpropoxy)-[2-methyl-3-[(5-methyl-2-octyl-1,3,2-dioxasilinan-2-yl)oxy]propoxy]-(4-sulfanylbutyl)silyl]-2-methylbutan-1-ol?

The canonical SMILES for 4-[(3-hydroxy-2-methylpropoxy)-[2-methyl-3-[(5-methyl-2-octyl-1,3,2-dioxasilinan-2-yl)oxy]propoxy]-(4-sulfanylbutyl)silyl]-2-methylbutan-1-ol is CCCCCCCC[Si]1(OCC(C)CO[Si](CCCCS)(CCC(C)CO)OCC(C)CO)OCC(C)CO1.

What is the InChIKey of 4-[(3-hydroxy-2-methylpropoxy)-[2-methyl-3-[(5-methyl-2-octyl-1,3,2-dioxasilinan-2-yl)oxy]propoxy]-(4-sulfanylbutyl)silyl]-2-methylbutan-1-ol?

The InChIKey is LRCZRAXFYSFYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H62O7SSi2/c1-6-7-8-9-10-12-17-39(35-24-29(5)25-36-39)34-23-28(4)22-33-38(16-13-11-15-37,18-14-26(2)19-30)32-21-27(3)20-31/h26-31,37H,6-25H2,1-5H3.

What are the key properties of 4-[(3-hydroxy-2-methylpropoxy)-[2-methyl-3-[(5-methyl-2-octyl-1,3,2-dioxasilinan-2-yl)oxy]propoxy]-(4-sulfanylbutyl)silyl]-2-methylbutan-1-ol?

4-[(3-hydroxy-2-methylpropoxy)-[2-methyl-3-[(5-methyl-2-octyl-1,3,2-dioxasilinan-2-yl)oxy]propoxy]-(4-sulfanylbutyl)silyl]-2-methylbutan-1-ol has a molecular weight of 611.05 g/mol, XLogP of 6.45, 25 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-hydroxy-2-methylpropoxy)-[2-methyl-3-[(5-methyl-2-octyl-1,3,2-dioxasilinan-2-yl)oxy]propoxy]-(4-sulfanylbutyl)silyl]-2-methylbutan-1-ol is sourced from PubChem (CID 87092972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).