2-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylidenecyclohexyl]acetaldehyde

C34H52O3Si2 — CID 11082324

About 2-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylidenecyclohexyl]acetaldehyde

2-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylidenecyclohexyl]acetaldehyde (PubChem CID 11082324) has the molecular formula C34H52O3Si2 and a molecular weight of 564.96 g/mol. Its IUPAC name is 2-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylidenecyclohexyl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylidenecyclohexyl]acetaldehyde
• PubChem CID: 11082324
• Molecular Formula: C34H52O3Si2
• Molecular Weight: 564.96 g/mol
• Exact Mass: 564.35
• IUPAC Name: 2-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylidenecyclohexyl]acetaldehyde
• SMILES: C=C1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(C)(C)[C@H]1CC=O
• InChI: InChI=1S/C34H52O3Si2/c1-26-24-31(37-38(10,11)32(2,3)4)30(34(8,9)29(26)22-23-35)25-36-39(33(5,6)7,27-18-14-12-15-19-27)28-20-16-13-17-21-28/h12-21,23,29-31H,1,22,24-25H2,2-11H3/t29-,30+,31-/m0/s1
• InChIKey: ZGGNIDAEDMQSLW-YPKYBTACSA-N
• XLogP: 7.76
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.96
LogP ≤ 5	7.76
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylidenecyclohexyl]acetaldehyde?

The IUPAC name of 2-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylidenecyclohexyl]acetaldehyde (CID 11082324) is 2-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylidenecyclohexyl]acetaldehyde.

What is the SMILES notation for 2-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylidenecyclohexyl]acetaldehyde?

The canonical SMILES for 2-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylidenecyclohexyl]acetaldehyde is C=C1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(C)(C)[C@H]1CC=O.

What is the InChIKey of 2-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylidenecyclohexyl]acetaldehyde?

The InChIKey is ZGGNIDAEDMQSLW-YPKYBTACSA-N. The full InChI is InChI=1S/C34H52O3Si2/c1-26-24-31(37-38(10,11)32(2,3)4)30(34(8,9)29(26)22-23-35)25-36-39(33(5,6)7,27-18-14-12-15-19-27)28-20-16-13-17-21-28/h12-21,23,29-31H,1,22,24-25H2,2-11H3/t29-,30+,31-/m0/s1.

What are the key properties of 2-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylidenecyclohexyl]acetaldehyde?

2-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylidenecyclohexyl]acetaldehyde has a molecular weight of 564.96 g/mol, XLogP of 7.76, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylidenecyclohexyl]acetaldehyde is sourced from PubChem (CID 11082324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).