(6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentan-2-yl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile

C25H41NO4Si — CID 11155091

About (6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentan-2-yl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile

(6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentan-2-yl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile (PubChem CID 11155091) has the molecular formula C25H41NO4Si and a molecular weight of 447.69 g/mol. Its IUPAC name is (6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentan-2-yl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile.

Molecular Properties

• Compound Name: (6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentan-2-yl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile
• PubChem CID: 11155091
• Molecular Formula: C25H41NO4Si
• Molecular Weight: 447.69 g/mol
• Exact Mass: 447.28
• IUPAC Name: (6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentan-2-yl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile
• SMILES: C[C@@H]([C@H](CCOCc1ccccc1)O[Si](C)(C)C(C)(C)C)[C@H]1CC(C#N)OC(C)(C)O1
• InChI: InChI=1S/C25H41NO4Si/c1-19(23-16-21(17-26)28-25(5,6)29-23)22(30-31(7,8)24(2,3)4)14-15-27-18-20-12-10-9-11-13-20/h9-13,19,21-23H,14-16,18H2,1-8H3/t19-,21?,22-,23+/m0/s1
• InChIKey: BCFZBRBYUFNUPC-ZSJMHYJMSA-N
• XLogP: 6.05
• TPSA: 60.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.69
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentan-2-yl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile?

The IUPAC name of (6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentan-2-yl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile (CID 11155091) is (6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentan-2-yl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile.

What is the SMILES notation for (6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentan-2-yl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile?

The canonical SMILES for (6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentan-2-yl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile is C[C@@H]([C@H](CCOCc1ccccc1)O[Si](C)(C)C(C)(C)C)[C@H]1CC(C#N)OC(C)(C)O1.

What is the InChIKey of (6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentan-2-yl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile?

The InChIKey is BCFZBRBYUFNUPC-ZSJMHYJMSA-N. The full InChI is InChI=1S/C25H41NO4Si/c1-19(23-16-21(17-26)28-25(5,6)29-23)22(30-31(7,8)24(2,3)4)14-15-27-18-20-12-10-9-11-13-20/h9-13,19,21-23H,14-16,18H2,1-8H3/t19-,21?,22-,23+/m0/s1.

What are the key properties of (6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentan-2-yl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile?

(6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentan-2-yl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile has a molecular weight of 447.69 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentan-2-yl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile is sourced from PubChem (CID 11155091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).