1-[2-[tert-butyl(dimethyl)silyl]oxy-1,3-dithian-2-yl]-3-[tert-butyl(diphenyl)silyl]oxypropan-2-ol

C29H46O3S2Si2 — CID 100992984

About 1-[2-[tert-butyl(dimethyl)silyl]oxy-1,3-dithian-2-yl]-3-[tert-butyl(diphenyl)silyl]oxypropan-2-ol

1-[2-[tert-butyl(dimethyl)silyl]oxy-1,3-dithian-2-yl]-3-[tert-butyl(diphenyl)silyl]oxypropan-2-ol (PubChem CID 100992984) has the molecular formula C29H46O3S2Si2 and a molecular weight of 562.99 g/mol. Its IUPAC name is 1-[2-[tert-butyl(dimethyl)silyl]oxy-1,3-dithian-2-yl]-3-[tert-butyl(diphenyl)silyl]oxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[2-[tert-butyl(dimethyl)silyl]oxy-1,3-dithian-2-yl]-3-[tert-butyl(diphenyl)silyl]oxypropan-2-ol
• PubChem CID: 100992984
• Molecular Formula: C29H46O3S2Si2
• Molecular Weight: 562.99 g/mol
• Exact Mass: 562.24
• IUPAC Name: 1-[2-[tert-butyl(dimethyl)silyl]oxy-1,3-dithian-2-yl]-3-[tert-butyl(diphenyl)silyl]oxypropan-2-ol
• SMILES: CC(C)(C)[Si](C)(C)OC1(CC(O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)SCCCS1
• InChI: InChI=1S/C29H46O3S2Si2/c1-27(2,3)35(7,8)32-29(33-20-15-21-34-29)22-24(30)23-31-36(28(4,5)6,25-16-11-9-12-17-25)26-18-13-10-14-19-26/h9-14,16-19,24,30H,15,20-23H2,1-8H3
• InChIKey: ALCQABBXIIPYIF-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.99
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[tert-butyl(dimethyl)silyl]oxy-1,3-dithian-2-yl]-3-[tert-butyl(diphenyl)silyl]oxypropan-2-ol?

The IUPAC name of 1-[2-[tert-butyl(dimethyl)silyl]oxy-1,3-dithian-2-yl]-3-[tert-butyl(diphenyl)silyl]oxypropan-2-ol (CID 100992984) is 1-[2-[tert-butyl(dimethyl)silyl]oxy-1,3-dithian-2-yl]-3-[tert-butyl(diphenyl)silyl]oxypropan-2-ol.

What is the SMILES notation for 1-[2-[tert-butyl(dimethyl)silyl]oxy-1,3-dithian-2-yl]-3-[tert-butyl(diphenyl)silyl]oxypropan-2-ol?

The canonical SMILES for 1-[2-[tert-butyl(dimethyl)silyl]oxy-1,3-dithian-2-yl]-3-[tert-butyl(diphenyl)silyl]oxypropan-2-ol is CC(C)(C)[Si](C)(C)OC1(CC(O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)SCCCS1.

What is the InChIKey of 1-[2-[tert-butyl(dimethyl)silyl]oxy-1,3-dithian-2-yl]-3-[tert-butyl(diphenyl)silyl]oxypropan-2-ol?

The InChIKey is ALCQABBXIIPYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O3S2Si2/c1-27(2,3)35(7,8)32-29(33-20-15-21-34-29)22-24(30)23-31-36(28(4,5)6,25-16-11-9-12-17-25)26-18-13-10-14-19-26/h9-14,16-19,24,30H,15,20-23H2,1-8H3.

What are the key properties of 1-[2-[tert-butyl(dimethyl)silyl]oxy-1,3-dithian-2-yl]-3-[tert-butyl(diphenyl)silyl]oxypropan-2-ol?

1-[2-[tert-butyl(dimethyl)silyl]oxy-1,3-dithian-2-yl]-3-[tert-butyl(diphenyl)silyl]oxypropan-2-ol has a molecular weight of 562.99 g/mol, XLogP of 6.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[tert-butyl(dimethyl)silyl]oxy-1,3-dithian-2-yl]-3-[tert-butyl(diphenyl)silyl]oxypropan-2-ol is sourced from PubChem (CID 100992984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).