(E,4R,6S,7R,8S)-1-[bromo(tributyl)-λ5-phosphanyl]-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyldec-2-en-5-one

C32H66BrO2PSi — CID 134887262

About (E,4R,6S,7R,8S)-1-[bromo(tributyl)-λ5-phosphanyl]-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyldec-2-en-5-one

(E,4R,6S,7R,8S)-1-[bromo(tributyl)-λ5-phosphanyl]-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyldec-2-en-5-one (PubChem CID 134887262) has the molecular formula C32H66BrO2PSi and a molecular weight of 621.84 g/mol. Its IUPAC name is (E,4R,6S,7R,8S)-1-[bromo(tributyl)-λ5-phosphanyl]-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyldec-2-en-5-one.

Molecular Properties

• Compound Name: (E,4R,6S,7R,8S)-1-[bromo(tributyl)-λ5-phosphanyl]-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyldec-2-en-5-one
• PubChem CID: 134887262
• Molecular Formula: C32H66BrO2PSi
• Molecular Weight: 621.84 g/mol
• Exact Mass: 620.38
• IUPAC Name: (E,4R,6S,7R,8S)-1-[bromo(tributyl)-λ5-phosphanyl]-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyldec-2-en-5-one
• SMILES: CCCCP(Br)(CCCC)(CCCC)C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC
• InChI: InChI=1S/C32H66BrO2PSi/c1-14-18-21-36(33,22-19-15-2,23-20-16-3)25-26(5)24-28(7)30(34)29(8)31(27(6)17-4)35-37(12,13)32(9,10)11/h24,27-29,31H,14-23,25H2,1-13H3/b26-24+/t27-,28+,29+,31+/m0/s1
• InChIKey: CCLXEDYRFFOHLG-YYUAIKLGSA-N
• XLogP: 11.47
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.84
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,4R,6S,7R,8S)-1-[bromo(tributyl)-λ5-phosphanyl]-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyldec-2-en-5-one?

The IUPAC name of (E,4R,6S,7R,8S)-1-[bromo(tributyl)-λ5-phosphanyl]-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyldec-2-en-5-one (CID 134887262) is (E,4R,6S,7R,8S)-1-[bromo(tributyl)-λ5-phosphanyl]-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyldec-2-en-5-one.

What is the SMILES notation for (E,4R,6S,7R,8S)-1-[bromo(tributyl)-λ5-phosphanyl]-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyldec-2-en-5-one?

The canonical SMILES for (E,4R,6S,7R,8S)-1-[bromo(tributyl)-λ5-phosphanyl]-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyldec-2-en-5-one is CCCCP(Br)(CCCC)(CCCC)C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC.

What is the InChIKey of (E,4R,6S,7R,8S)-1-[bromo(tributyl)-λ5-phosphanyl]-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyldec-2-en-5-one?

The InChIKey is CCLXEDYRFFOHLG-YYUAIKLGSA-N. The full InChI is InChI=1S/C32H66BrO2PSi/c1-14-18-21-36(33,22-19-15-2,23-20-16-3)25-26(5)24-28(7)30(34)29(8)31(27(6)17-4)35-37(12,13)32(9,10)11/h24,27-29,31H,14-23,25H2,1-13H3/b26-24+/t27-,28+,29+,31+/m0/s1.

What are the key properties of (E,4R,6S,7R,8S)-1-[bromo(tributyl)-λ5-phosphanyl]-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyldec-2-en-5-one?

(E,4R,6S,7R,8S)-1-[bromo(tributyl)-λ5-phosphanyl]-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyldec-2-en-5-one has a molecular weight of 621.84 g/mol, XLogP of 11.47, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4R,6S,7R,8S)-1-[bromo(tributyl)-λ5-phosphanyl]-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyldec-2-en-5-one is sourced from PubChem (CID 134887262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).