2-[(2R,4R,5S,6R)-4-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-methyl-1,3-dioxan-2-yl]ethynyl-tri(propan-2-yl)silane

C40H56O5SSi2 — CID 10974542

About 2-[(2R,4R,5S,6R)-4-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-methyl-1,3-dioxan-2-yl]ethynyl-tri(propan-2-yl)silane

2-[(2R,4R,5S,6R)-4-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-methyl-1,3-dioxan-2-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 10974542) has the molecular formula C40H56O5SSi2 and a molecular weight of 705.12 g/mol. Its IUPAC name is 2-[(2R,4R,5S,6R)-4-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-methyl-1,3-dioxan-2-yl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: 2-[(2R,4R,5S,6R)-4-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-methyl-1,3-dioxan-2-yl]ethynyl-tri(propan-2-yl)silane
• PubChem CID: 10974542
• Molecular Formula: C40H56O5SSi2
• Molecular Weight: 705.12 g/mol
• Exact Mass: 704.34
• IUPAC Name: 2-[(2R,4R,5S,6R)-4-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-methyl-1,3-dioxan-2-yl]ethynyl-tri(propan-2-yl)silane
• SMILES: CC(C)[Si](C#C[C@@H]1O[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)[C@@H](S(=O)(=O)c2ccccc2)O1)(C(C)C)C(C)C
• InChI: InChI=1S/C40H56O5SSi2/c1-30(2)47(31(3)4,32(5)6)29-27-38-44-37(33(7)39(45-38)46(41,42)34-20-14-11-15-21-34)26-28-43-48(40(8,9)10,35-22-16-12-17-23-35)36-24-18-13-19-25-36/h11-25,30-33,37-39H,26,28H2,1-10H3/t33-,37+,38+,39+/m0/s1
• InChIKey: WNFUBDKFXFWPLS-XVTDRTOASA-N
• XLogP: 8.35
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.12
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R,5S,6R)-4-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-methyl-1,3-dioxan-2-yl]ethynyl-tri(propan-2-yl)silane?

The IUPAC name of 2-[(2R,4R,5S,6R)-4-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-methyl-1,3-dioxan-2-yl]ethynyl-tri(propan-2-yl)silane (CID 10974542) is 2-[(2R,4R,5S,6R)-4-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-methyl-1,3-dioxan-2-yl]ethynyl-tri(propan-2-yl)silane.

What is the SMILES notation for 2-[(2R,4R,5S,6R)-4-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-methyl-1,3-dioxan-2-yl]ethynyl-tri(propan-2-yl)silane?

The canonical SMILES for 2-[(2R,4R,5S,6R)-4-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-methyl-1,3-dioxan-2-yl]ethynyl-tri(propan-2-yl)silane is CC(C)[Si](C#C[C@@H]1O[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)[C@@H](S(=O)(=O)c2ccccc2)O1)(C(C)C)C(C)C.

What is the InChIKey of 2-[(2R,4R,5S,6R)-4-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-methyl-1,3-dioxan-2-yl]ethynyl-tri(propan-2-yl)silane?

The InChIKey is WNFUBDKFXFWPLS-XVTDRTOASA-N. The full InChI is InChI=1S/C40H56O5SSi2/c1-30(2)47(31(3)4,32(5)6)29-27-38-44-37(33(7)39(45-38)46(41,42)34-20-14-11-15-21-34)26-28-43-48(40(8,9)10,35-22-16-12-17-23-35)36-24-18-13-19-25-36/h11-25,30-33,37-39H,26,28H2,1-10H3/t33-,37+,38+,39+/m0/s1.

What are the key properties of 2-[(2R,4R,5S,6R)-4-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-methyl-1,3-dioxan-2-yl]ethynyl-tri(propan-2-yl)silane?

2-[(2R,4R,5S,6R)-4-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-methyl-1,3-dioxan-2-yl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 705.12 g/mol, XLogP of 8.35, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4R,5S,6R)-4-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-methyl-1,3-dioxan-2-yl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 10974542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).