[(2S,3R,4S)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxohexan-2-yl] acetate

C17H32O6Si — CID 101214067

IUPAC[(2S,3R,4S)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxohexan-2-yl] acetate
SMILESCC(=O)O[C@H](C=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(C)=O)C(C)C
InChIInChI=1S/C17H32O6Si/c1-11(2)15(22-13(4)20)16(14(10-18)21-12(3)19)23-24(8,9)17(5,6)7/h10-11,14-16H,1-9H3/t14-,15+,16+/m1/s1
InChIKeyZRGRPHTVCWBCKA-PMPSAXMXSA-N
MW360.52 g/mol
LogP3.10
Rot. Bonds8

About [(2S,3R,4S)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxohexan-2-yl] acetate

[(2S,3R,4S)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxohexan-2-yl] acetate (PubChem CID 101214067) has the molecular formula C17H32O6Si and a molecular weight of 360.52 g/mol. Its IUPAC name is [(2S,3R,4S)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxohexan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxohexan-2-yl] acetate
PubChem CID101214067
Molecular FormulaC17H32O6Si
Molecular Weight360.52 g/mol
Exact Mass360.20
IUPAC Name[(2S,3R,4S)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxohexan-2-yl] acetate
SMILESCC(=O)O[C@H](C=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(C)=O)C(C)C
InChIInChI=1S/C17H32O6Si/c1-11(2)15(22-13(4)20)16(14(10-18)21-12(3)19)23-24(8,9)17(5,6)7/h10-11,14-16H,1-9H3/t14-,15+,16+/m1/s1
InChIKeyZRGRPHTVCWBCKA-PMPSAXMXSA-N
XLogP3.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxohexan-2-yl] acetate with MolForge

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Related Compounds

tert-butyl (3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-oxoethyl)hexanoate
CID 134939507
(1-Ethoxy-1-oxopropan-2-yl) 6-[tert-butyl(dimethyl)silyl]oxy-3-oxohexanoate
CID 134973617
(2R,3R,4S,5S)-3-(tert-butyldimethylsilyloxy)-4-methoxy-5-methyltetrahydro-2H-pyran-2-carbaldehyde
CID 11833079
3-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]tetrahydro-4-methoxy-5-methyl-2H-pyran-2-carboxaldehyde
CID 19699692
[tert-butyl(dimethyl)silyl] (2R,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxane-2-carboxylate
CID 57133642
(2S,3R,4S,5S)-4-methoxy-5-methyl-3-(tert-butyldimethylsilyloxy)tetrahydro-2H-pyran-2-carbaldehyde
CID 57231418
Diethyl 2-[3-[diethoxy(ethyl)silyl]propoxy]-2-propylbutanedioate
CID 124027086
methyl (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohexanoate
CID 10905555
tert-butyl (2R,3S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyl-5-oxopentanoate
CID 11359965
(4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-propan-2-yl-1,3-dioxane-4-carbaldehyde
CID 101346894
(4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-propan-2-yl-1,3-dioxane-4-carbaldehyde
CID 101346900
dimethyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpropyl)butanedioate
CID 102212936

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxohexan-2-yl] acetate?
The IUPAC name of [(2S,3R,4S)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxohexan-2-yl] acetate (CID 101214067) is [(2S,3R,4S)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxohexan-2-yl] acetate.
What is the SMILES notation for [(2S,3R,4S)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxohexan-2-yl] acetate?
The canonical SMILES for [(2S,3R,4S)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxohexan-2-yl] acetate is CC(=O)O[C@H](C=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(C)=O)C(C)C.
What is the InChIKey of [(2S,3R,4S)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxohexan-2-yl] acetate?
The InChIKey is ZRGRPHTVCWBCKA-PMPSAXMXSA-N. The full InChI is InChI=1S/C17H32O6Si/c1-11(2)15(22-13(4)20)16(14(10-18)21-12(3)19)23-24(8,9)17(5,6)7/h10-11,14-16H,1-9H3/t14-,15+,16+/m1/s1.
What are the key properties of [(2S,3R,4S)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxohexan-2-yl] acetate?
[(2S,3R,4S)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxohexan-2-yl] acetate has a molecular weight of 360.52 g/mol, XLogP of 3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxohexan-2-yl] acetate is sourced from PubChem (CID 101214067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).