ethyl (E,5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododec-2-enoate

C36H74O6Si3 — CID 101144068

About ethyl (E,5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododec-2-enoate

ethyl (E,5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododec-2-enoate (PubChem CID 101144068) has the molecular formula C36H74O6Si3 and a molecular weight of 687.24 g/mol. Its IUPAC name is ethyl (E,5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododec-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododec-2-enoate
• PubChem CID: 101144068
• Molecular Formula: C36H74O6Si3
• Molecular Weight: 687.24 g/mol
• Exact Mass: 686.48
• IUPAC Name: ethyl (E,5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododec-2-enoate
• SMILES: CCOC(=O)/C=C/C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C36H74O6Si3/c1-21-39-30(37)24-22-23-27(2)31(42-45(19,20)35(10,11)12)28(3)32(38)36(13,14)29(41-44(17,18)34(7,8)9)25-26-40-43(15,16)33(4,5)6/h22,24,27-29,31H,21,23,25-26H2,1-20H3/b24-22+/t27-,28+,29-,31-/m0/s1
• InChIKey: XLSBRQVWFKRRKK-XRRAZBQISA-N
• XLogP: 10.56
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.24
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 ethyl (E,5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododec-2-enoate?

The IUPAC name of ethyl (E,5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododec-2-enoate (CID 101144068) is ethyl (E,5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododec-2-enoate.

What is the SMILES notation for ethyl (E,5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododec-2-enoate?

The canonical SMILES for ethyl (E,5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododec-2-enoate is CCOC(=O)/C=C/C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (E,5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododec-2-enoate?

The InChIKey is XLSBRQVWFKRRKK-XRRAZBQISA-N. The full InChI is InChI=1S/C36H74O6Si3/c1-21-39-30(37)24-22-23-27(2)31(42-45(19,20)35(10,11)12)28(3)32(38)36(13,14)29(41-44(17,18)34(7,8)9)25-26-40-43(15,16)33(4,5)6/h22,24,27-29,31H,21,23,25-26H2,1-20H3/b24-22+/t27-,28+,29-,31-/m0/s1.

What are the key properties of ethyl (E,5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododec-2-enoate?

ethyl (E,5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododec-2-enoate has a molecular weight of 687.24 g/mol, XLogP of 10.56, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododec-2-enoate is sourced from PubChem (CID 101144068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).