2-trimethylsilylethyl (2E,4S,5S,6E)-8-hydroxy-4-methyl-5-tri(propan-2-yl)silyloxynona-2,6-dienoate

C24H48O4Si2 — CID 10837541

About 2-trimethylsilylethyl (2E,4S,5S,6E)-8-hydroxy-4-methyl-5-tri(propan-2-yl)silyloxynona-2,6-dienoate

2-trimethylsilylethyl (2E,4S,5S,6E)-8-hydroxy-4-methyl-5-tri(propan-2-yl)silyloxynona-2,6-dienoate (PubChem CID 10837541) has the molecular formula C24H48O4Si2 and a molecular weight of 456.82 g/mol. Its IUPAC name is 2-trimethylsilylethyl (2E,4S,5S,6E)-8-hydroxy-4-methyl-5-tri(propan-2-yl)silyloxynona-2,6-dienoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl (2E,4S,5S,6E)-8-hydroxy-4-methyl-5-tri(propan-2-yl)silyloxynona-2,6-dienoate
• PubChem CID: 10837541
• Molecular Formula: C24H48O4Si2
• Molecular Weight: 456.82 g/mol
• Exact Mass: 456.31
• IUPAC Name: 2-trimethylsilylethyl (2E,4S,5S,6E)-8-hydroxy-4-methyl-5-tri(propan-2-yl)silyloxynona-2,6-dienoate
• SMILES: CC(O)/C=C/[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)/C=C/C(=O)OCC[Si](C)(C)C
• InChI: InChI=1S/C24H48O4Si2/c1-18(2)30(19(3)4,20(5)6)28-23(14-13-22(8)25)21(7)12-15-24(26)27-16-17-29(9,10)11/h12-15,18-23,25H,16-17H2,1-11H3/b14-13+,15-12+/t21-,22?,23-/m0/s1
• InChIKey: AHWWZRBKBVJHHD-MRROMYHDSA-N
• XLogP: 6.56
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.82
LogP ≤ 5	6.56
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (2E,4S,5S,6E)-8-hydroxy-4-methyl-5-tri(propan-2-yl)silyloxynona-2,6-dienoate?

The IUPAC name of 2-trimethylsilylethyl (2E,4S,5S,6E)-8-hydroxy-4-methyl-5-tri(propan-2-yl)silyloxynona-2,6-dienoate (CID 10837541) is 2-trimethylsilylethyl (2E,4S,5S,6E)-8-hydroxy-4-methyl-5-tri(propan-2-yl)silyloxynona-2,6-dienoate.

What is the SMILES notation for 2-trimethylsilylethyl (2E,4S,5S,6E)-8-hydroxy-4-methyl-5-tri(propan-2-yl)silyloxynona-2,6-dienoate?

The canonical SMILES for 2-trimethylsilylethyl (2E,4S,5S,6E)-8-hydroxy-4-methyl-5-tri(propan-2-yl)silyloxynona-2,6-dienoate is CC(O)/C=C/[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)/C=C/C(=O)OCC[Si](C)(C)C.

What is the InChIKey of 2-trimethylsilylethyl (2E,4S,5S,6E)-8-hydroxy-4-methyl-5-tri(propan-2-yl)silyloxynona-2,6-dienoate?

The InChIKey is AHWWZRBKBVJHHD-MRROMYHDSA-N. The full InChI is InChI=1S/C24H48O4Si2/c1-18(2)30(19(3)4,20(5)6)28-23(14-13-22(8)25)21(7)12-15-24(26)27-16-17-29(9,10)11/h12-15,18-23,25H,16-17H2,1-11H3/b14-13+,15-12+/t21-,22?,23-/m0/s1.

What are the key properties of 2-trimethylsilylethyl (2E,4S,5S,6E)-8-hydroxy-4-methyl-5-tri(propan-2-yl)silyloxynona-2,6-dienoate?

2-trimethylsilylethyl (2E,4S,5S,6E)-8-hydroxy-4-methyl-5-tri(propan-2-yl)silyloxynona-2,6-dienoate has a molecular weight of 456.82 g/mol, XLogP of 6.56, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl (2E,4S,5S,6E)-8-hydroxy-4-methyl-5-tri(propan-2-yl)silyloxynona-2,6-dienoate is sourced from PubChem (CID 10837541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).