methyl (4R,5S,6S)-4,6-dimethyl-8-oxo-4,5-bis(2-trimethylsilylethoxy)octanoate

C21H44O5Si2 — CID 101003948

IUPACmethyl (4R,5S,6S)-4,6-dimethyl-8-oxo-4,5-bis(2-trimethylsilylethoxy)octanoate
SMILESCOC(=O)CC[C@@](C)(OCC[Si](C)(C)C)[C@@H](OCC[Si](C)(C)C)[C@@H](C)CC=O
InChIInChI=1S/C21H44O5Si2/c1-18(11-13-22)20(25-14-16-27(4,5)6)21(2,12-10-19(23)24-3)26-15-17-28(7,8)9/h13,18,20H,10-12,14-17H2,1-9H3/t18-,20-,21+/m0/s1
InChIKeyLFSNOBQGVFQJAH-SESVDKBCSA-N
MW432.75 g/mol
LogP5.00
Rot. Bonds15

About methyl (4R,5S,6S)-4,6-dimethyl-8-oxo-4,5-bis(2-trimethylsilylethoxy)octanoate

methyl (4R,5S,6S)-4,6-dimethyl-8-oxo-4,5-bis(2-trimethylsilylethoxy)octanoate (PubChem CID 101003948) has the molecular formula C21H44O5Si2 and a molecular weight of 432.75 g/mol. Its IUPAC name is methyl (4R,5S,6S)-4,6-dimethyl-8-oxo-4,5-bis(2-trimethylsilylethoxy)octanoate.

Molecular Properties

Compound Namemethyl (4R,5S,6S)-4,6-dimethyl-8-oxo-4,5-bis(2-trimethylsilylethoxy)octanoate
PubChem CID101003948
Molecular FormulaC21H44O5Si2
Molecular Weight432.75 g/mol
Exact Mass432.27
IUPAC Namemethyl (4R,5S,6S)-4,6-dimethyl-8-oxo-4,5-bis(2-trimethylsilylethoxy)octanoate
SMILESCOC(=O)CC[C@@](C)(OCC[Si](C)(C)C)[C@@H](OCC[Si](C)(C)C)[C@@H](C)CC=O
InChIInChI=1S/C21H44O5Si2/c1-18(11-13-22)20(25-14-16-27(4,5)6)21(2,12-10-19(23)24-3)26-15-17-28(7,8)9/h13,18,20H,10-12,14-17H2,1-9H3/t18-,20-,21+/m0/s1
InChIKeyLFSNOBQGVFQJAH-SESVDKBCSA-N
XLogP5.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.75
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S,6S)-4,6-dimethyl-8-oxo-4,5-bis(2-trimethylsilylethoxy)octanoate?
The IUPAC name of methyl (4R,5S,6S)-4,6-dimethyl-8-oxo-4,5-bis(2-trimethylsilylethoxy)octanoate (CID 101003948) is methyl (4R,5S,6S)-4,6-dimethyl-8-oxo-4,5-bis(2-trimethylsilylethoxy)octanoate.
What is the SMILES notation for methyl (4R,5S,6S)-4,6-dimethyl-8-oxo-4,5-bis(2-trimethylsilylethoxy)octanoate?
The canonical SMILES for methyl (4R,5S,6S)-4,6-dimethyl-8-oxo-4,5-bis(2-trimethylsilylethoxy)octanoate is COC(=O)CC[C@@](C)(OCC[Si](C)(C)C)[C@@H](OCC[Si](C)(C)C)[C@@H](C)CC=O.
What is the InChIKey of methyl (4R,5S,6S)-4,6-dimethyl-8-oxo-4,5-bis(2-trimethylsilylethoxy)octanoate?
The InChIKey is LFSNOBQGVFQJAH-SESVDKBCSA-N. The full InChI is InChI=1S/C21H44O5Si2/c1-18(11-13-22)20(25-14-16-27(4,5)6)21(2,12-10-19(23)24-3)26-15-17-28(7,8)9/h13,18,20H,10-12,14-17H2,1-9H3/t18-,20-,21+/m0/s1.
What are the key properties of methyl (4R,5S,6S)-4,6-dimethyl-8-oxo-4,5-bis(2-trimethylsilylethoxy)octanoate?
methyl (4R,5S,6S)-4,6-dimethyl-8-oxo-4,5-bis(2-trimethylsilylethoxy)octanoate has a molecular weight of 432.75 g/mol, XLogP of 5.00, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S,6S)-4,6-dimethyl-8-oxo-4,5-bis(2-trimethylsilylethoxy)octanoate is sourced from PubChem (CID 101003948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).