methyl (3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2,2-dimethylpropanoyloxy)-3,5-dimethylhexanoate

C20H40O5Si — CID 10862053

IUPACmethyl (3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2,2-dimethylpropanoyloxy)-3,5-dimethylhexanoate
SMILESCOC(=O)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)COC(=O)C(C)(C)C
InChIInChI=1S/C20H40O5Si/c1-14(12-16(21)23-9)17(25-26(10,11)20(6,7)8)15(2)13-24-18(22)19(3,4)5/h14-15,17H,12-13H2,1-11H3/t14-,15+,17-/m0/s1
InChIKeyJQSFOXCYFBFRQP-UXLLHSPISA-N
MW388.62 g/mol
LogP4.80
Rot. Bonds8

About methyl (3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2,2-dimethylpropanoyloxy)-3,5-dimethylhexanoate

methyl (3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2,2-dimethylpropanoyloxy)-3,5-dimethylhexanoate (PubChem CID 10862053) has the molecular formula C20H40O5Si and a molecular weight of 388.62 g/mol. Its IUPAC name is methyl (3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2,2-dimethylpropanoyloxy)-3,5-dimethylhexanoate.

Molecular Properties

Compound Namemethyl (3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2,2-dimethylpropanoyloxy)-3,5-dimethylhexanoate
PubChem CID10862053
Molecular FormulaC20H40O5Si
Molecular Weight388.62 g/mol
Exact Mass388.26
IUPAC Namemethyl (3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2,2-dimethylpropanoyloxy)-3,5-dimethylhexanoate
SMILESCOC(=O)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)COC(=O)C(C)(C)C
InChIInChI=1S/C20H40O5Si/c1-14(12-16(21)23-9)17(25-26(10,11)20(6,7)8)15(2)13-24-18(22)19(3,4)5/h14-15,17H,12-13H2,1-11H3/t14-,15+,17-/m0/s1
InChIKeyJQSFOXCYFBFRQP-UXLLHSPISA-N
XLogP4.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.62
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2,2-dimethylpropanoyloxy)-3,5-dimethylhexanoate with MolForge

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Related Compounds

ethyl (2R,4S,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylheptanoate
CID 154722516
3-[4-[[Dimethyl(propan-2-yl)silyl]oxy-dimethylsilyl]butanoyloxy]propyl 5-methylhexanoate
CID 57981655
6-O-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propyl] 1-O-(2-methylpropyl) 2,2,4,5-tetramethylhexanedioate
CID 60032804
butyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoate
CID 89087449
methyl (3S,4R)-4,5-dimethyl-3-tri(propan-2-yl)silyloxyhexanoate
CID 91866402
(4R)-4-((tert-butyldimethylsilyl)oxy)-6-methyl-7-oxooctyl pivalate
CID 131749866
3-[Propan-2-yl-di(propan-2-yloxy)silyl]propyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 140613293
cis-propan-2-yl (1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate
CID 140826034
diethyl 2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]propanedioate
CID 141451360
Tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-5-methylhexanoate
CID 161938108
2-[Propan-2-yl-di(propan-2-yloxy)silyl]ethyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 164806253
[4-[Tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxooctyl] 2,2-dimethylpropanoate
CID 173579895

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2,2-dimethylpropanoyloxy)-3,5-dimethylhexanoate?
The IUPAC name of methyl (3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2,2-dimethylpropanoyloxy)-3,5-dimethylhexanoate (CID 10862053) is methyl (3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2,2-dimethylpropanoyloxy)-3,5-dimethylhexanoate.
What is the SMILES notation for methyl (3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2,2-dimethylpropanoyloxy)-3,5-dimethylhexanoate?
The canonical SMILES for methyl (3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2,2-dimethylpropanoyloxy)-3,5-dimethylhexanoate is COC(=O)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)COC(=O)C(C)(C)C.
What is the InChIKey of methyl (3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2,2-dimethylpropanoyloxy)-3,5-dimethylhexanoate?
The InChIKey is JQSFOXCYFBFRQP-UXLLHSPISA-N. The full InChI is InChI=1S/C20H40O5Si/c1-14(12-16(21)23-9)17(25-26(10,11)20(6,7)8)15(2)13-24-18(22)19(3,4)5/h14-15,17H,12-13H2,1-11H3/t14-,15+,17-/m0/s1.
What are the key properties of methyl (3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2,2-dimethylpropanoyloxy)-3,5-dimethylhexanoate?
methyl (3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2,2-dimethylpropanoyloxy)-3,5-dimethylhexanoate has a molecular weight of 388.62 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2,2-dimethylpropanoyloxy)-3,5-dimethylhexanoate is sourced from PubChem (CID 10862053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).