ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate

C17H36O4Si — CID 11174970

IUPACethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate
SMILESCCOC(=O)C[C@H](O)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C17H36O4Si/c1-10-20-15(19)11-14(18)13(4)16(12(2)3)21-22(8,9)17(5,6)7/h12-14,16,18H,10-11H2,1-9H3/t13-,14+,16+/m1/s1
InChIKeySJMDAWFONCAZQF-YCPHGPKFSA-N
MW332.56 g/mol
LogP3.98
Rot. Bonds8

About ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate

ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate (PubChem CID 11174970) has the molecular formula C17H36O4Si and a molecular weight of 332.56 g/mol. Its IUPAC name is ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate.

Molecular Properties

Compound Nameethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate
PubChem CID11174970
Molecular FormulaC17H36O4Si
Molecular Weight332.56 g/mol
Exact Mass332.24
IUPAC Nameethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate
SMILESCCOC(=O)C[C@H](O)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C17H36O4Si/c1-10-20-15(19)11-14(18)13(4)16(12(2)3)21-22(8,9)17(5,6)7/h12-14,16,18H,10-11H2,1-9H3/t13-,14+,16+/m1/s1
InChIKeySJMDAWFONCAZQF-YCPHGPKFSA-N
XLogP3.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.56
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate?
The IUPAC name of ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate (CID 11174970) is ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate.
What is the SMILES notation for ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate?
The canonical SMILES for ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate is CCOC(=O)C[C@H](O)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C.
What is the InChIKey of ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate?
The InChIKey is SJMDAWFONCAZQF-YCPHGPKFSA-N. The full InChI is InChI=1S/C17H36O4Si/c1-10-20-15(19)11-14(18)13(4)16(12(2)3)21-22(8,9)17(5,6)7/h12-14,16,18H,10-11H2,1-9H3/t13-,14+,16+/m1/s1.
What are the key properties of ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate?
ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate has a molecular weight of 332.56 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate is sourced from PubChem (CID 11174970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).