methyl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohexanoate

C19H40O5Si2 — CID 10905555

IUPACmethyl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohexanoate
SMILESCOC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H40O5Si2/c1-18(2,3)25(8,9)23-15(13-12-14-20)16(17(21)22-7)24-26(10,11)19(4,5)6/h14-16H,12-13H2,1-11H3/t15-,16-/m0/s1
InChIKeyYXQKGEUCBMNKRK-HOTGVXAUSA-N
MW404.70 g/mol
LogP4.92
Rot. Bonds9

About methyl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohexanoate

methyl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohexanoate (PubChem CID 10905555) has the molecular formula C19H40O5Si2 and a molecular weight of 404.70 g/mol. Its IUPAC name is methyl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohexanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohexanoate
PubChem CID10905555
Molecular FormulaC19H40O5Si2
Molecular Weight404.70 g/mol
Exact Mass404.24
IUPAC Namemethyl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohexanoate
SMILESCOC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H40O5Si2/c1-18(2,3)25(8,9)23-15(13-12-14-20)16(17(21)22-7)24-26(10,11)19(4,5)6/h14-16H,12-13H2,1-11H3/t15-,16-/m0/s1
InChIKeyYXQKGEUCBMNKRK-HOTGVXAUSA-N
XLogP4.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.70
LogP ≤ 54.92
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 (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohexanoate?
The IUPAC name of methyl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohexanoate (CID 10905555) is methyl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohexanoate.
What is the SMILES notation for methyl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohexanoate?
The canonical SMILES for methyl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohexanoate is COC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCC=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohexanoate?
The InChIKey is YXQKGEUCBMNKRK-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H40O5Si2/c1-18(2,3)25(8,9)23-15(13-12-14-20)16(17(21)22-7)24-26(10,11)19(4,5)6/h14-16H,12-13H2,1-11H3/t15-,16-/m0/s1.
What are the key properties of methyl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohexanoate?
methyl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohexanoate has a molecular weight of 404.70 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohexanoate is sourced from PubChem (CID 10905555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).