methyl (E,5S,6R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethyldec-2-enoate

C21H42O4Si — CID 102142959

About methyl (E,5S,6R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethyldec-2-enoate

methyl (E,5S,6R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethyldec-2-enoate (PubChem CID 102142959) has the molecular formula C21H42O4Si and a molecular weight of 386.65 g/mol. Its IUPAC name is methyl (E,5S,6R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethyldec-2-enoate.

Molecular Properties

• Compound Name: methyl (E,5S,6R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethyldec-2-enoate
• PubChem CID: 102142959
• Molecular Formula: C21H42O4Si
• Molecular Weight: 386.65 g/mol
• Exact Mass: 386.29
• IUPAC Name: methyl (E,5S,6R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethyldec-2-enoate
• SMILES: CC[C@H](C)[C@@H](OC)[C@@H](C)[C@H](C/C=C(\C)C(=O)OC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C21H42O4Si/c1-12-15(2)19(23-8)17(4)18(14-13-16(3)20(22)24-9)25-26(10,11)21(5,6)7/h13,15,17-19H,12,14H2,1-11H3/b16-13+/t15-,17-,18-,19+/m0/s1
• InChIKey: SNWAELIWDVXHPQ-HTJXHCOPSA-N
• XLogP: 5.58
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.65
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E,5S,6R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethyldec-2-enoate?

The IUPAC name of methyl (E,5S,6R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethyldec-2-enoate (CID 102142959) is methyl (E,5S,6R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethyldec-2-enoate.

What is the SMILES notation for methyl (E,5S,6R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethyldec-2-enoate?

The canonical SMILES for methyl (E,5S,6R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethyldec-2-enoate is CC[C@H](C)[C@@H](OC)[C@@H](C)[C@H](C/C=C(\C)C(=O)OC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (E,5S,6R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethyldec-2-enoate?

The InChIKey is SNWAELIWDVXHPQ-HTJXHCOPSA-N. The full InChI is InChI=1S/C21H42O4Si/c1-12-15(2)19(23-8)17(4)18(14-13-16(3)20(22)24-9)25-26(10,11)21(5,6)7/h13,15,17-19H,12,14H2,1-11H3/b16-13+/t15-,17-,18-,19+/m0/s1.

What are the key properties of methyl (E,5S,6R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethyldec-2-enoate?

methyl (E,5S,6R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethyldec-2-enoate has a molecular weight of 386.65 g/mol, XLogP of 5.58, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,5S,6R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethyldec-2-enoate is sourced from PubChem (CID 102142959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).