[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxooctyl] 2,2-dimethylpropanoate

C20H40O4Si — CID 131749866

IUPAC[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxooctyl] 2,2-dimethylpropanoate
SMILESCC(=O)C(C)C[C@@H](CCCOC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O4Si/c1-15(16(2)21)14-17(24-25(9,10)20(6,7)8)12-11-13-23-18(22)19(3,4)5/h15,17H,11-14H2,1-10H3/t15?,17-/m1/s1
InChIKeyHHANGMWYLDUIJT-OMOCHNIRSA-N
MW372.62 g/mol
LogP5.36
Rot. Bonds9

About [(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxooctyl] 2,2-dimethylpropanoate

[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxooctyl] 2,2-dimethylpropanoate (PubChem CID 131749866) has the molecular formula C20H40O4Si and a molecular weight of 372.62 g/mol. Its IUPAC name is [(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxooctyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxooctyl] 2,2-dimethylpropanoate
PubChem CID131749866
Molecular FormulaC20H40O4Si
Molecular Weight372.62 g/mol
Exact Mass372.27
IUPAC Name[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxooctyl] 2,2-dimethylpropanoate
SMILESCC(=O)C(C)C[C@@H](CCCOC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O4Si/c1-15(16(2)21)14-17(24-25(9,10)20(6,7)8)12-11-13-23-18(22)19(3,4)5/h15,17H,11-14H2,1-10H3/t15?,17-/m1/s1
InChIKeyHHANGMWYLDUIJT-OMOCHNIRSA-N
XLogP5.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.62
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,4S,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylheptanoate
CID 154722516
9-[6-[Tert-butyl(dimethyl)silyl]oxy-3-oxohexyl]oxonan-2-one
CID 12380075
methyl 7-[(1S,2R,3R)-5-oxo-2-tributylstannyl-3-triethylsilyloxycyclopentyl]heptanoate
CID 14297154
ethyl (4R)-4-[tert-butyl(dimethyl)silyl]oxynonanoate
CID 54576108
methyl (3S)-5-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-3-methylpentanoate
CID 101383536
methyl (3R)-5-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-3-methylpentanoate
CID 101383537
trans-(10S,12S)-10-[tert-butyl(dimethyl)silyl]oxy-12-methyl-oxacyclododecane-2,5-dione
CID 102168651
ethyl (4R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-9-oxononanoate
CID 134839543
(1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,11,15-trione
CID 134939081
[(3R,4S,5R)-2,4-dimethyl-7-oxo-3-triethylsilyloxynonan-5-yl] acetate
CID 134969676
(2-Butyl-6-oxo-1-trimethylsilyloxyheptyl) acetate
CID 135046708
Ethyl 2-acetyl-9-[tert-butyl(dimethyl)silyl]oxynonanoate
CID 135070686

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxooctyl] 2,2-dimethylpropanoate?
The IUPAC name of [(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxooctyl] 2,2-dimethylpropanoate (CID 131749866) is [(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxooctyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxooctyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxooctyl] 2,2-dimethylpropanoate is CC(=O)C(C)C[C@@H](CCCOC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxooctyl] 2,2-dimethylpropanoate?
The InChIKey is HHANGMWYLDUIJT-OMOCHNIRSA-N. The full InChI is InChI=1S/C20H40O4Si/c1-15(16(2)21)14-17(24-25(9,10)20(6,7)8)12-11-13-23-18(22)19(3,4)5/h15,17H,11-14H2,1-10H3/t15?,17-/m1/s1.
What are the key properties of [(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxooctyl] 2,2-dimethylpropanoate?
[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxooctyl] 2,2-dimethylpropanoate has a molecular weight of 372.62 g/mol, XLogP of 5.36, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxooctyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 131749866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).