2-trimethylsilylethyl (E,2S,3R)-3-hydroxy-7-(2-methoxyethoxymethoxy)-7-methyl-2-[(1R)-1-trimethylsilylethyl]oct-4-enoate

C23H48O6Si2 — CID 10719391

IUPAC2-trimethylsilylethyl (E,2S,3R)-3-hydroxy-7-(2-methoxyethoxymethoxy)-7-methyl-2-[(1R)-1-trimethylsilylethyl]oct-4-enoate
SMILESCOCCOCOC(C)(C)C/C=C/[C@@H](O)[C@@H](C(=O)OCC[Si](C)(C)C)[C@@H](C)[Si](C)(C)C
InChIInChI=1S/C23H48O6Si2/c1-19(31(8,9)10)21(22(25)28-16-17-30(5,6)7)20(24)12-11-13-23(2,3)29-18-27-15-14-26-4/h11-12,19-21,24H,13-18H2,1-10H3/b12-11+/t19-,20-,21+/m1/s1
InChIKeyDREVESCNVPKMJY-HVGCMSPYSA-N
MW476.80 g/mol
LogP4.94
Rot. Bonds16

About 2-trimethylsilylethyl (E,2S,3R)-3-hydroxy-7-(2-methoxyethoxymethoxy)-7-methyl-2-[(1R)-1-trimethylsilylethyl]oct-4-enoate

2-trimethylsilylethyl (E,2S,3R)-3-hydroxy-7-(2-methoxyethoxymethoxy)-7-methyl-2-[(1R)-1-trimethylsilylethyl]oct-4-enoate (PubChem CID 10719391) has the molecular formula C23H48O6Si2 and a molecular weight of 476.80 g/mol. Its IUPAC name is 2-trimethylsilylethyl (E,2S,3R)-3-hydroxy-7-(2-methoxyethoxymethoxy)-7-methyl-2-[(1R)-1-trimethylsilylethyl]oct-4-enoate.

Molecular Properties

Compound Name2-trimethylsilylethyl (E,2S,3R)-3-hydroxy-7-(2-methoxyethoxymethoxy)-7-methyl-2-[(1R)-1-trimethylsilylethyl]oct-4-enoate
PubChem CID10719391
Molecular FormulaC23H48O6Si2
Molecular Weight476.80 g/mol
Exact Mass476.30
IUPAC Name2-trimethylsilylethyl (E,2S,3R)-3-hydroxy-7-(2-methoxyethoxymethoxy)-7-methyl-2-[(1R)-1-trimethylsilylethyl]oct-4-enoate
SMILESCOCCOCOC(C)(C)C/C=C/[C@@H](O)[C@@H](C(=O)OCC[Si](C)(C)C)[C@@H](C)[Si](C)(C)C
InChIInChI=1S/C23H48O6Si2/c1-19(31(8,9)10)21(22(25)28-16-17-30(5,6)7)20(24)12-11-13-23(2,3)29-18-27-15-14-26-4/h11-12,19-21,24H,13-18H2,1-10H3/b12-11+/t19-,20-,21+/m1/s1
InChIKeyDREVESCNVPKMJY-HVGCMSPYSA-N
XLogP4.94
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.80
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (E,2S,3R)-3-hydroxy-7-(2-methoxyethoxymethoxy)-7-methyl-2-[(1R)-1-trimethylsilylethyl]oct-4-enoate?
The IUPAC name of 2-trimethylsilylethyl (E,2S,3R)-3-hydroxy-7-(2-methoxyethoxymethoxy)-7-methyl-2-[(1R)-1-trimethylsilylethyl]oct-4-enoate (CID 10719391) is 2-trimethylsilylethyl (E,2S,3R)-3-hydroxy-7-(2-methoxyethoxymethoxy)-7-methyl-2-[(1R)-1-trimethylsilylethyl]oct-4-enoate.
What is the SMILES notation for 2-trimethylsilylethyl (E,2S,3R)-3-hydroxy-7-(2-methoxyethoxymethoxy)-7-methyl-2-[(1R)-1-trimethylsilylethyl]oct-4-enoate?
The canonical SMILES for 2-trimethylsilylethyl (E,2S,3R)-3-hydroxy-7-(2-methoxyethoxymethoxy)-7-methyl-2-[(1R)-1-trimethylsilylethyl]oct-4-enoate is COCCOCOC(C)(C)C/C=C/[C@@H](O)[C@@H](C(=O)OCC[Si](C)(C)C)[C@@H](C)[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl (E,2S,3R)-3-hydroxy-7-(2-methoxyethoxymethoxy)-7-methyl-2-[(1R)-1-trimethylsilylethyl]oct-4-enoate?
The InChIKey is DREVESCNVPKMJY-HVGCMSPYSA-N. The full InChI is InChI=1S/C23H48O6Si2/c1-19(31(8,9)10)21(22(25)28-16-17-30(5,6)7)20(24)12-11-13-23(2,3)29-18-27-15-14-26-4/h11-12,19-21,24H,13-18H2,1-10H3/b12-11+/t19-,20-,21+/m1/s1.
What are the key properties of 2-trimethylsilylethyl (E,2S,3R)-3-hydroxy-7-(2-methoxyethoxymethoxy)-7-methyl-2-[(1R)-1-trimethylsilylethyl]oct-4-enoate?
2-trimethylsilylethyl (E,2S,3R)-3-hydroxy-7-(2-methoxyethoxymethoxy)-7-methyl-2-[(1R)-1-trimethylsilylethyl]oct-4-enoate has a molecular weight of 476.80 g/mol, XLogP of 4.94, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (E,2S,3R)-3-hydroxy-7-(2-methoxyethoxymethoxy)-7-methyl-2-[(1R)-1-trimethylsilylethyl]oct-4-enoate is sourced from PubChem (CID 10719391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).