(E,2S,3S,4R,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyldodec-5-ene-3,7-diol

C38H64O4Si2 — CID 102465380

About (E,2S,3S,4R,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyldodec-5-ene-3,7-diol

(E,2S,3S,4R,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyldodec-5-ene-3,7-diol (PubChem CID 102465380) has the molecular formula C38H64O4Si2 and a molecular weight of 641.10 g/mol. Its IUPAC name is (E,2S,3S,4R,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyldodec-5-ene-3,7-diol.

Molecular Properties

• Compound Name: (E,2S,3S,4R,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyldodec-5-ene-3,7-diol
• PubChem CID: 102465380
• Molecular Formula: C38H64O4Si2
• Molecular Weight: 641.10 g/mol
• Exact Mass: 640.43
• IUPAC Name: (E,2S,3S,4R,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyldodec-5-ene-3,7-diol
• SMILES: CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)/C(C)=C/[C@@H](C)[C@H](O)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C38H64O4Si2/c1-14-21-34(42-43(12,13)37(6,7)8)31(5)36(40)29(3)26-28(2)35(39)30(4)27-41-44(38(9,10)11,32-22-17-15-18-23-32)33-24-19-16-20-25-33/h15-20,22-26,28,30-31,34-36,39-40H,14,21,27H2,1-13H3/b29-26+/t28-,30+,31+,34+,35+,36+/m1/s1
• InChIKey: COOXATJCSMDGET-ZHMRFXCWSA-N
• XLogP: 8.33
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.10
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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,4R,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyldodec-5-ene-3,7-diol?

The IUPAC name of (E,2S,3S,4R,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyldodec-5-ene-3,7-diol (CID 102465380) is (E,2S,3S,4R,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyldodec-5-ene-3,7-diol.

What is the SMILES notation for (E,2S,3S,4R,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyldodec-5-ene-3,7-diol?

The canonical SMILES for (E,2S,3S,4R,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyldodec-5-ene-3,7-diol is CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)/C(C)=C/[C@@H](C)[C@H](O)[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of (E,2S,3S,4R,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyldodec-5-ene-3,7-diol?

The InChIKey is COOXATJCSMDGET-ZHMRFXCWSA-N. The full InChI is InChI=1S/C38H64O4Si2/c1-14-21-34(42-43(12,13)37(6,7)8)31(5)36(40)29(3)26-28(2)35(39)30(4)27-41-44(38(9,10)11,32-22-17-15-18-23-32)33-24-19-16-20-25-33/h15-20,22-26,28,30-31,34-36,39-40H,14,21,27H2,1-13H3/b29-26+/t28-,30+,31+,34+,35+,36+/m1/s1.

What are the key properties of (E,2S,3S,4R,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyldodec-5-ene-3,7-diol?

(E,2S,3S,4R,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyldodec-5-ene-3,7-diol has a molecular weight of 641.10 g/mol, XLogP of 8.33, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3S,4R,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyldodec-5-ene-3,7-diol is sourced from PubChem (CID 102465380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).