tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-6-oxooxan-2-yl]butanoate

C19H36O5Si — CID 59012142

IUPACtert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-6-oxooxan-2-yl]butanoate
SMILESCC(C)(C)OC(=O)C[C@H](C[C@@H]1CCCC(=O)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O5Si/c1-18(2,3)23-17(21)13-15(24-25(7,8)19(4,5)6)12-14-10-9-11-16(20)22-14/h14-15H,9-13H2,1-8H3/t14-,15-/m0/s1
InChIKeyALZAJVKQLJSILK-GJZGRUSLSA-N
MW372.58 g/mol
LogP4.59
Rot. Bonds6

About tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-6-oxooxan-2-yl]butanoate

tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-6-oxooxan-2-yl]butanoate (PubChem CID 59012142) has the molecular formula C19H36O5Si and a molecular weight of 372.58 g/mol. Its IUPAC name is tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-6-oxooxan-2-yl]butanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-6-oxooxan-2-yl]butanoate
PubChem CID59012142
Molecular FormulaC19H36O5Si
Molecular Weight372.58 g/mol
Exact Mass372.23
IUPAC Nametert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-6-oxooxan-2-yl]butanoate
SMILESCC(C)(C)OC(=O)C[C@H](C[C@@H]1CCCC(=O)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O5Si/c1-18(2,3)23-17(21)13-15(24-25(7,8)19(4,5)6)12-14-10-9-11-16(20)22-14/h14-15H,9-13H2,1-8H3/t14-,15-/m0/s1
InChIKeyALZAJVKQLJSILK-GJZGRUSLSA-N
XLogP4.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.58
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-tri(propan-2-yl)silyloxyoxan-2-one
CID 11236491
methyl 2-[(2R,3R,4R,6R)-3-methyl-6-(2-oxoethyl)-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11395069
methyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hexanoate
CID 14262402
Methyl (5r)-5-[t-butyl(dimethyl)silyloxy]-3-oxodecanoate
CID 23241629
methyl 2-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]acetate
CID 24949357
(1S,5R,7S)-7-((R)-4-Oxo-2-((triethylsilyl)oxy)pentyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 71489812
Methyl (5s)-5-[t-butyl(dimethyl)silyloxy]-3-oxodecanoate
CID 129750370
Methyl (5s)-5-{[t-butyl(dimethyl)silyl]-oxy}-3-oxohexadecanoate
CID 129759212
dimethyl (3S,5S,9R,11R)-3,5,9,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-7-tri(propan-2-yl)silyloxytridecanedioate
CID 134930481
dimethyl (3S,5S,9R,11S)-3,5,9,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-7-tri(propan-2-yl)silyloxytridecanedioate
CID 134934797
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(2S,3R)-3-trimethylsilyloxiran-2-yl]-1,3-dioxan-4-yl]acetate
CID 134937077
methyl 2-[(6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]acetate
CID 135013074

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-6-oxooxan-2-yl]butanoate?
The IUPAC name of tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-6-oxooxan-2-yl]butanoate (CID 59012142) is tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-6-oxooxan-2-yl]butanoate.
What is the SMILES notation for tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-6-oxooxan-2-yl]butanoate?
The canonical SMILES for tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-6-oxooxan-2-yl]butanoate is CC(C)(C)OC(=O)C[C@H](C[C@@H]1CCCC(=O)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-6-oxooxan-2-yl]butanoate?
The InChIKey is ALZAJVKQLJSILK-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H36O5Si/c1-18(2,3)23-17(21)13-15(24-25(7,8)19(4,5)6)12-14-10-9-11-16(20)22-14/h14-15H,9-13H2,1-8H3/t14-,15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-6-oxooxan-2-yl]butanoate?
tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-6-oxooxan-2-yl]butanoate has a molecular weight of 372.58 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-6-oxooxan-2-yl]butanoate is sourced from PubChem (CID 59012142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).