(E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxyhept-4-en-3-ol

C29H46O3Si2 — CID 102257239

About (E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxyhept-4-en-3-ol

(E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxyhept-4-en-3-ol (PubChem CID 102257239) has the molecular formula C29H46O3Si2 and a molecular weight of 498.86 g/mol. Its IUPAC name is (E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxyhept-4-en-3-ol.

Molecular Properties

• Compound Name: (E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxyhept-4-en-3-ol
• PubChem CID: 102257239
• Molecular Formula: C29H46O3Si2
• Molecular Weight: 498.86 g/mol
• Exact Mass: 498.30
• IUPAC Name: (E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxyhept-4-en-3-ol
• SMILES: C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)/C=C/CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C29H46O3Si2/c1-24(32-33(8,9)28(2,3)4)27(30)22-16-17-23-31-34(29(5,6)7,25-18-12-10-13-19-25)26-20-14-11-15-21-26/h10-16,18-22,24,27,30H,17,23H2,1-9H3/b22-16+/t24-,27-/m0/s1
• InChIKey: TXPAESHHSQUKKR-XMCWSZHLSA-N
• XLogP: 6.28
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.86
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxyhept-4-en-3-ol?

The IUPAC name of (E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxyhept-4-en-3-ol (CID 102257239) is (E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxyhept-4-en-3-ol.

What is the SMILES notation for (E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxyhept-4-en-3-ol?

The canonical SMILES for (E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxyhept-4-en-3-ol is C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)/C=C/CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of (E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxyhept-4-en-3-ol?

The InChIKey is TXPAESHHSQUKKR-XMCWSZHLSA-N. The full InChI is InChI=1S/C29H46O3Si2/c1-24(32-33(8,9)28(2,3)4)27(30)22-16-17-23-31-34(29(5,6)7,25-18-12-10-13-19-25)26-20-14-11-15-21-26/h10-16,18-22,24,27,30H,17,23H2,1-9H3/b22-16+/t24-,27-/m0/s1.

What are the key properties of (E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxyhept-4-en-3-ol?

(E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxyhept-4-en-3-ol has a molecular weight of 498.86 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-7-[tert-butyl(diphenyl)silyl]oxyhept-4-en-3-ol is sourced from PubChem (CID 102257239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).