(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynal

C22H42O3Si2 — CID 11025994

About (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynal

(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynal (PubChem CID 11025994) has the molecular formula C22H42O3Si2 and a molecular weight of 410.75 g/mol. Its IUPAC name is (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynal.

Molecular Properties

• Compound Name: (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynal
• PubChem CID: 11025994
• Molecular Formula: C22H42O3Si2
• Molecular Weight: 410.75 g/mol
• Exact Mass: 410.27
• IUPAC Name: (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynal
• SMILES: C#CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC=O)[C@@H](C=C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H42O3Si2/c1-13-15-20(25-27(11,12)22(6,7)8)18(16-17-23)19(14-2)24-26(9,10)21(3,4)5/h1,14,17-20H,2,15-16H2,3-12H3/t18-,19-,20-/m1/s1
• InChIKey: SUZHGMCQOMIWHT-VAMGGRTRSA-N
• XLogP: 6.18
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.75
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynal?

The IUPAC name of (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynal (CID 11025994) is (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynal.

What is the SMILES notation for (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynal?

The canonical SMILES for (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynal is C#CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC=O)[C@@H](C=C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynal?

The InChIKey is SUZHGMCQOMIWHT-VAMGGRTRSA-N. The full InChI is InChI=1S/C22H42O3Si2/c1-13-15-20(25-27(11,12)22(6,7)8)18(16-17-23)19(14-2)24-26(9,10)21(3,4)5/h1,14,17-20H,2,15-16H2,3-12H3/t18-,19-,20-/m1/s1.

What are the key properties of (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynal?

(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynal has a molecular weight of 410.75 g/mol, XLogP of 6.18, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynal is sourced from PubChem (CID 11025994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).