[(3S,4R)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate

C20H40O4Si — CID 11025129

IUPAC[(3S,4R)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate
SMILESCCC(=O)[C@H](C)[C@H](CC)OC(=O)[C@@H](C)[C@H](CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O4Si/c1-11-16(21)14(4)17(12-2)23-19(22)15(5)18(13-3)24-25(9,10)20(6,7)8/h14-15,17-18H,11-13H2,1-10H3/t14-,15-,17-,18-/m0/s1
InChIKeyMYCPMGQMHBVCMW-LAQRGFTBSA-N
MW372.62 g/mol
LogP5.36
Rot. Bonds10

About [(3S,4R)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate

[(3S,4R)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate (PubChem CID 11025129) has the molecular formula C20H40O4Si and a molecular weight of 372.62 g/mol. Its IUPAC name is [(3S,4R)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate.

Molecular Properties

Compound Name[(3S,4R)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate
PubChem CID11025129
Molecular FormulaC20H40O4Si
Molecular Weight372.62 g/mol
Exact Mass372.27
IUPAC Name[(3S,4R)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate
SMILESCCC(=O)[C@H](C)[C@H](CC)OC(=O)[C@@H](C)[C@H](CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O4Si/c1-11-16(21)14(4)17(12-2)23-19(22)15(5)18(13-3)24-25(9,10)20(6,7)8/h14-15,17-18H,11-13H2,1-10H3/t14-,15-,17-,18-/m0/s1
InChIKeyMYCPMGQMHBVCMW-LAQRGFTBSA-N
XLogP5.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
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': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentanoate
CID 58567250
2-Propyl-3-hydroxypentanoic acid, diTMS
CID 523703
[(2S,3R)-3-methyl-4-oxohexan-2-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate
CID 10882872
ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methylheptanoate
CID 134919061
ethyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methylheptanoate
CID 134919062
ethyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methylheptanoate
CID 134927880
ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methylheptanoate
CID 134927881
[(3R,4S,5R)-2,4-dimethyl-7-oxo-3-triethylsilyloxynonan-5-yl] acetate
CID 134969676
Ethyl 2-ethyl-3-trimethylsilyloxyvalerate
CID 552933
Trimethylsilyl 2-ethyl-2-{[(2-ethylbutanoyl)oxy]methyl}hexanoate
CID 91696533
Methyl (2R,3R,4S)-3-(tert-butyldimethylsilyloxy)-2,4-dimethylhexanoate
CID 134744518
2-Propan-2-yloxycarbonylpentyl 2-propylpentanoate
CID 54363914

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate?
The IUPAC name of [(3S,4R)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate (CID 11025129) is [(3S,4R)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate.
What is the SMILES notation for [(3S,4R)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate?
The canonical SMILES for [(3S,4R)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate is CCC(=O)[C@H](C)[C@H](CC)OC(=O)[C@@H](C)[C@H](CC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3S,4R)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate?
The InChIKey is MYCPMGQMHBVCMW-LAQRGFTBSA-N. The full InChI is InChI=1S/C20H40O4Si/c1-11-16(21)14(4)17(12-2)23-19(22)15(5)18(13-3)24-25(9,10)20(6,7)8/h14-15,17-18H,11-13H2,1-10H3/t14-,15-,17-,18-/m0/s1.
What are the key properties of [(3S,4R)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate?
[(3S,4R)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate has a molecular weight of 372.62 g/mol, XLogP of 5.36, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate is sourced from PubChem (CID 11025129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).