ethyl (2R,3R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,4-trimethyl-5-trimethylsilyloxyheptanoate

C21H46O5Si2 — CID 10863006

IUPACethyl (2R,3R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,4-trimethyl-5-trimethylsilyloxyheptanoate
SMILESCCOC(=O)[C@H](C)[C@@H](O)C(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C21H46O5Si2/c1-13-24-19(23)16(2)18(22)21(6,7)17(26-27(8,9)10)14-15-25-28(11,12)20(3,4)5/h16-18,22H,13-15H2,1-12H3/t16-,17+,18-/m1/s1
InChIKeyWFYFELOPUWKDGY-FGTMMUONSA-N
MW434.77 g/mol
LogP5.20
Rot. Bonds11

About ethyl (2R,3R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,4-trimethyl-5-trimethylsilyloxyheptanoate

ethyl (2R,3R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,4-trimethyl-5-trimethylsilyloxyheptanoate (PubChem CID 10863006) has the molecular formula C21H46O5Si2 and a molecular weight of 434.77 g/mol. Its IUPAC name is ethyl (2R,3R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,4-trimethyl-5-trimethylsilyloxyheptanoate.

Molecular Properties

Compound Nameethyl (2R,3R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,4-trimethyl-5-trimethylsilyloxyheptanoate
PubChem CID10863006
Molecular FormulaC21H46O5Si2
Molecular Weight434.77 g/mol
Exact Mass434.29
IUPAC Nameethyl (2R,3R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,4-trimethyl-5-trimethylsilyloxyheptanoate
SMILESCCOC(=O)[C@H](C)[C@@H](O)C(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C21H46O5Si2/c1-13-24-19(23)16(2)18(22)21(6,7)17(26-27(8,9)10)14-15-25-28(11,12)20(3,4)5/h16-18,22H,13-15H2,1-12H3/t16-,17+,18-/m1/s1
InChIKeyWFYFELOPUWKDGY-FGTMMUONSA-N
XLogP5.20
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.77
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2R,3R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,4-trimethyl-5-trimethylsilyloxyheptanoate?
The IUPAC name of ethyl (2R,3R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,4-trimethyl-5-trimethylsilyloxyheptanoate (CID 10863006) is ethyl (2R,3R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,4-trimethyl-5-trimethylsilyloxyheptanoate.
What is the SMILES notation for ethyl (2R,3R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,4-trimethyl-5-trimethylsilyloxyheptanoate?
The canonical SMILES for ethyl (2R,3R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,4-trimethyl-5-trimethylsilyloxyheptanoate is CCOC(=O)[C@H](C)[C@@H](O)C(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C.
What is the InChIKey of ethyl (2R,3R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,4-trimethyl-5-trimethylsilyloxyheptanoate?
The InChIKey is WFYFELOPUWKDGY-FGTMMUONSA-N. The full InChI is InChI=1S/C21H46O5Si2/c1-13-24-19(23)16(2)18(22)21(6,7)17(26-27(8,9)10)14-15-25-28(11,12)20(3,4)5/h16-18,22H,13-15H2,1-12H3/t16-,17+,18-/m1/s1.
What are the key properties of ethyl (2R,3R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,4-trimethyl-5-trimethylsilyloxyheptanoate?
ethyl (2R,3R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,4-trimethyl-5-trimethylsilyloxyheptanoate has a molecular weight of 434.77 g/mol, XLogP of 5.20, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,4-trimethyl-5-trimethylsilyloxyheptanoate is sourced from PubChem (CID 10863006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).