2-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]ethanol

C19H38O4S2Si — CID 54769217

About 2-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]ethanol

2-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]ethanol (PubChem CID 54769217) has the molecular formula C19H38O4S2Si and a molecular weight of 422.73 g/mol. Its IUPAC name is 2-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]ethanol
• PubChem CID: 54769217
• Molecular Formula: C19H38O4S2Si
• Molecular Weight: 422.73 g/mol
• Exact Mass: 422.20
• IUPAC Name: 2-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]ethanol
• SMILES: CC1(C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](CC2(CCO)SCCCS2)O1
• InChI: InChI=1S/C19H38O4S2Si/c1-17(2,3)26(6,7)21-14-16-15(22-18(4,5)23-16)13-19(9-10-20)24-11-8-12-25-19/h15-16,20H,8-14H2,1-7H3/t15-,16-/m1/s1
• InChIKey: FXDNUNFLAWZCEA-HZPDHXFCSA-N
• XLogP: 4.87
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.73
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]ethanol?

The IUPAC name of 2-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]ethanol (CID 54769217) is 2-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]ethanol.

What is the SMILES notation for 2-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]ethanol?

The canonical SMILES for 2-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]ethanol is CC1(C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](CC2(CCO)SCCCS2)O1.

What is the InChIKey of 2-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]ethanol?

The InChIKey is FXDNUNFLAWZCEA-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H38O4S2Si/c1-17(2,3)26(6,7)21-14-16-15(22-18(4,5)23-16)13-19(9-10-20)24-11-8-12-25-19/h15-16,20H,8-14H2,1-7H3/t15-,16-/m1/s1.

What are the key properties of 2-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]ethanol?

2-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]ethanol has a molecular weight of 422.73 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]ethanol is sourced from PubChem (CID 54769217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).