(2S,3R,4Z,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyl-3-triethylsilyloxydeca-4,9-dienoic acid

C26H52O5Si2 — CID 89382844

About (2S,3R,4Z,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyl-3-triethylsilyloxydeca-4,9-dienoic acid

(2S,3R,4Z,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyl-3-triethylsilyloxydeca-4,9-dienoic acid (PubChem CID 89382844) has the molecular formula C26H52O5Si2 and a molecular weight of 500.87 g/mol. Its IUPAC name is (2S,3R,4Z,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyl-3-triethylsilyloxydeca-4,9-dienoic acid.

Molecular Properties

• Compound Name: (2S,3R,4Z,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyl-3-triethylsilyloxydeca-4,9-dienoic acid
• PubChem CID: 89382844
• Molecular Formula: C26H52O5Si2
• Molecular Weight: 500.87 g/mol
• Exact Mass: 500.34
• IUPAC Name: (2S,3R,4Z,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyl-3-triethylsilyloxydeca-4,9-dienoic acid
• SMILES: C=C[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(/C)[C@H](O[Si](CC)(CC)CC)[C@H](C)C(=O)O
• InChI: InChI=1S/C26H52O5Si2/c1-14-22(29-11)24(30-32(12,13)26(8,9)10)20(6)18-19(5)23(21(7)25(27)28)31-33(15-2,16-3)17-4/h14,18,20-24H,1,15-17H2,2-13H3,(H,27,28)/b19-18-/t20-,21+,22+,23+,24+/m1/s1
• InChIKey: XCHMFYHHUCRQNT-VLPXPOHBSA-N
• XLogP: 7.27
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.87
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
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 (2S,3R,4Z,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyl-3-triethylsilyloxydeca-4,9-dienoic acid?

The IUPAC name of (2S,3R,4Z,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyl-3-triethylsilyloxydeca-4,9-dienoic acid (CID 89382844) is (2S,3R,4Z,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyl-3-triethylsilyloxydeca-4,9-dienoic acid.

What is the SMILES notation for (2S,3R,4Z,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyl-3-triethylsilyloxydeca-4,9-dienoic acid?

The canonical SMILES for (2S,3R,4Z,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyl-3-triethylsilyloxydeca-4,9-dienoic acid is C=C[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(/C)[C@H](O[Si](CC)(CC)CC)[C@H](C)C(=O)O.

What is the InChIKey of (2S,3R,4Z,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyl-3-triethylsilyloxydeca-4,9-dienoic acid?

The InChIKey is XCHMFYHHUCRQNT-VLPXPOHBSA-N. The full InChI is InChI=1S/C26H52O5Si2/c1-14-22(29-11)24(30-32(12,13)26(8,9)10)20(6)18-19(5)23(21(7)25(27)28)31-33(15-2,16-3)17-4/h14,18,20-24H,1,15-17H2,2-13H3,(H,27,28)/b19-18-/t20-,21+,22+,23+,24+/m1/s1.

What are the key properties of (2S,3R,4Z,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyl-3-triethylsilyloxydeca-4,9-dienoic acid?

(2S,3R,4Z,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyl-3-triethylsilyloxydeca-4,9-dienoic acid has a molecular weight of 500.87 g/mol, XLogP of 7.27, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4Z,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyl-3-triethylsilyloxydeca-4,9-dienoic acid is sourced from PubChem (CID 89382844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).